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

• ChemBase编号: 350638
• 分子式: C23H23ClN2O
• 平均质量: 378.89452
• 单一同位素质量: 378.14989105
• SMILES: n1c(c(cc2c1cc1c(c2)CCC1)CN1C[C@H](CC1)O)c1ccc(cc1)Cl
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2cc3CCCc3cc2nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C23H23ClN2O/c24-20-6-4-15(5-7-20)23-19(13-26-9-8-21(27)14-26)11-18-10-16-2-1-3-17(16)12-22(18)25-23/h4-7,10-12,21,27H,1-3,8-9,13-14H2/t21-/m0/s1
• InChIKey: USMVZCBUXUTKJN-NRFANRHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.846699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7667856
• LogD (pH = 7.4): 3.3537855
• Log P: 4.975203
• 摩尔折射率: 109.8311 cm^3
• 极化性: 45.087097 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.52
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3