(3S,4S)-1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3,4-diol

• ChemBase编号: 624452
• 分子式: C24H25ClN2O2
• 平均质量: 408.9205
• 单一同位素质量: 408.16045573
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@@H]([C@H](CC1)O)O)c1ccc(cc1)Cl
• Canonical SMILES: O[C@H]1CCN(C[C@@H]1O)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C24H25ClN2O2/c25-20-6-4-15(5-7-20)24-19(13-27-9-8-22(28)23(29)14-27)11-18-10-16-2-1-3-17(16)12-21(18)26-24/h4-7,10-12,22-23,28-29H,1-3,8-9,13-14H2/t22-,23-/m0/s1
• InChIKey: PWFOGNNAXYIVQQ-GOTSBHOMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(4-chlorophenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}piperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(4-chlorophenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-3,4-piperidinediol

理论计算性质

JChem

• Acid pKa: 13.659179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4564613
• LogD (pH = 7.4): 3.205327
• Log P: 4.344868
• 摩尔折射率: 115.7936 cm^3
• 极化性: 47.51166 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.38
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3