![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI) Kiʻi Hōʻikeʻike](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylm ethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S,4R)- (9 CI, ACI)
| Na Waiwai Kino Nui | Waiwai | Kūlana |
| Kaumaha Molekala | 641.75 | - |
| Lae paila (Wanamua) | 768.7±60.0 °C | Paʻi: 760 Torr |
| ʻO ka mānoanoa (Wanamua) | 1.237±0.06 g/cm3 | Maha: 20 °C; Paʻi: 760 Torr |
| pKa (Wanamua) | 14.50±0.40 | ʻOi loa ka ʻakika: 25 °C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)N4CC(O)CC4COC(C=5C=CC=CC5)(C6=CC=C(OC)C=C6)C7=CC=C(OC)C=C7
Isomeric SMILES C(OC[C@H]1N(C(OCC2C=3C(C=4C2=CC=CC4)=CC=CC3)=O)C[C@H](O)C1)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6=C7=CC
InChI
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5- 11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44)47-27-39-37-14-8-6-12-35(37)36-13-7-9-15-38(36)39/h3-23,31-32,39,43H,24-27H2,1-2H3/t31-,32+/m
InChI Ki
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 Nā inoa ʻē aʻe no kēia mea
1-Pyrrolidinecarboxylic acid, 2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-, 9H-fluoren-9-ylmethyl ester, (2S-trans)- (ZCI); 9H-Fluoren-9-ylmethyl (2S,4R)-2-[[bis(4-methoxyphenyl)phenylmethoxy]methyl]-4-hydroxy-1-pyrrolidinecarboxylate (ACI)
| Loaʻa nā waiwai |
| olaola |
| Kemika |
| ʻO ka mānoanoa |
| Lipinski |
| Hoʻonohonoho pili |
| Māmā |
olaola
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 1; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 2; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 3; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 4; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 5; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 6; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 7; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 8; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 9; Mahana: 25 °C | (1) ACD |
| ʻO ke kumu bioconcentration | 1.00 x 106 | pH 10; Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kemika
| Waiwai | Waiwai | Kūlana | Puna |
| Koc | 7.70 x 105 | pH 1; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 2; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 3; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 4; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 5; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 6; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 7; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 8; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 9; Mahana: 25 °C | (1) ACD |
| Koc | 7.70 x 105 | pH 10; Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| logD | 8.29 | pH 1; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 2; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 3; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 4; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 5; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 6; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 7; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 8; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 9; Mahana: 25 °C | (1) ACD |
| logD | 8.29 | pH 10; Mahana: 25 °C | (1) ACD |
| logP | 8.289±0.729 | Mahana: 25 °C | (1) ACD |
| Hoʻoheheʻe i loko o ka nui | 4.7 x 10-6 g/L | Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 1; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 2; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 3; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 4; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 5; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 6; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 7; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 8; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 9; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | pH 10; Mahana: 25 °C | (1) ACD |
| Ka hoʻoheheʻe nui | 4.7 x 10-6 g/L | Wai hoʻopaʻa ʻole pH 7.00; Mahana: 25 °C | (1) ACD |
| Molar Intrinsic Solubility | 7.3 x 10-9 mol/L | Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 1; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 2; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 3; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 4; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 5; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 6; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 7; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 8; Mahana: 25 °C | (1) ACD |
| Waiwai | Waiwai | Kūlana | Puna |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 9; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | pH 10; Mahana: 25 °C | (1) ACD |
| Molar Solubility | 7.3 x 10-9 mol/L | Wai hoʻopaʻa ʻole pH 7.00; Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 641.75 | ||
| pKa | 14.50±0.40 | ʻOi loa ka ʻakika: 25 °C | (1) ACD |
| pKa | -3.24±0.60 | ʻO ka mahana kumu loa: 25 °C | (1) ACD |
| ʻO ke kaomi mahu | 7.42 x 10-25 Torr | Mahana: 25 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
ʻO ka mānoanoa
| Waiwai | Waiwai | Kūlana | Puna |
| ʻO ka mānoanoa | 1.237±0.06 g/cm3 | Maha: 20 °C; Paʻi: 760 Torr | (1) ACD |
| Mola Volume | 518.4±3.0 knm3/mol | Maha: 20 °C; Paʻi: 760 Torr | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Waiwai | Waiwai | Kūlana | Puna |
| Nā Paʻa Hoʻololi Kūʻokoʻa | 12 | (1) ACD | |
| H Ka poe e ae | 7 | (1) ACD | |
| H Na kokua | 1 | (1) ACD | |
| H Hāʻawi/Acceptor Sum | 8 | (1) ACD | |
| logP | 8.289±0.729 | Mahana: 25 °C | (1) ACD |
| Kaumaha Molekala | 641.75 |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Hoʻonohonoho pili
| Waiwai | Waiwai | Kūlana | Puna |
| Wahi Polar | 77.5 A2 | (1) ACD | |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Māmā
| Waiwai | Waiwai | Kūlana | Puna |
| Lae paila | 768.7±60.0 °C | Paʻi: 760 Torr | (1) ACD |
| Enthalpy of Vaporization | 117.42±3.0 kJ/mol | Paʻi: 760 Torr | (1) ACD |
| Lae Flash | 418.7±32.9 °C | (1) ACD |
(1) Ua helu ʻia me ka hoʻohana ʻana i ka Polokalamu Hoʻomohala Kemika Kiʻekiʻe (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Loaʻa ka Spectra
1H NMR
13C NMR
![C30H28N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl] -2,3,3a,9a-tetrahydro-3-hydroxy-, (2R)-, (2R)-, (2R)-, (2R)-, (2R)-, (2R)-, CIA](https://cdn.globalso.com/nvchem/C30H28N2O7-6H-Furo-300x300.jpg)
![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](https://cdn.globalso.com/nvchem/L-Ornithinamide-300x300.jpg)
![C31H30N2O7 6H-Furo[2′,3′:4,5]oxazolo[3,2-a]pyrimidin-6-one, 2-[[bis(4-methoxy phenyl)phenylmethoxy]methyl]-2,3,3a,9a-tetrahydro-3-hydroxy-, (2R,3-hydroxy-, (2R, methyl-R) (9CI, ACI)](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo-300x300.jpg)
