4-{3-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 327918
• 分子式: C35H38N4O4
• 平均质量: 578.70062
• 单一同位素质量: 578.28930572
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CC(C(=O)N2[C@H]3[C@@H]([C@@](CC2)(c2ccccc2)O)CCCC3)CCC1)Cc1ccncc1
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1)C1CCCN(C1)c1cccc2c1C(=O)N(C2=O)Cc1ccncc1
• InChI: InChI=1S/C35H38N4O4/c40-32(38-21-17-35(43,26-9-2-1-3-10-26)28-12-4-5-13-29(28)38)25-8-7-20-37(23-25)30-14-6-11-27-31(30)34(42)39(33(27)41)22-24-15-18-36-19-16-24/h1-3,6,9-11,14-16,18-19,25,28-29,43H,4-5,7-8,12-13,17,20-23H2/t25?,28-,29+,35+/m0/s1
• InChIKey: PQJLRPLWYKESIF-ZOOLUJLNSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{3-[(4S,4aS,8aR)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]piperidin-1-yl}-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
• 别名: 4-(3-{[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}-1-piperidinyl)-2-(4-pyridinylmethyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 13.789228
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6574497
• LogD (pH = 7.4): 3.7653189
• Log P: 3.7669365
• 摩尔折射率: 165.3238 cm^3
• 极化性: 62.658897 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.14
• LOG S: -7.3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5