2-{[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}benzoic acid

• ChemBase编号: 849676
• 分子式: C23H27NO3
• 平均质量: 365.46538
• 单一同位素质量: 365.19909373
• SMILES: N1([C@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H27NO3/c25-22(26)19-11-5-4-8-17(19)16-24-15-14-23(27,18-9-2-1-3-10-18)20-12-6-7-13-21(20)24/h1-5,8-11,20-21,27H,6-7,12-16H2,(H,25,26)/t20-,21+,23+/m0/s1
• InChIKey: UTPKYXWZUOQWNZ-QZNHQXDQSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4S,4aS,8aR)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(4S,4aS,8aR)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}benzoic acid
• 别名: 2-{[(4S*,4aS*,8aR*)-4-hydroxy-4-phenyloctahydroquinolin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2150226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2052579
• LogD (pH = 7.4): 1.2058163
• Log P: 1.2065625
• 摩尔折射率: 106.2414 cm^3
• 极化性: 41.344044 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.82
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4