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

• ChemBase编号: 444859
• 分子式: C24H24ClN3O
• 平均质量: 405.91986
• 单一同位素质量: 405.16079008
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc1c(c2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1nc2cc3CCCc3cc2cc1CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C24H24ClN3O/c25-20-8-6-15(7-9-20)23-19(14-28-10-2-5-22(28)24(26)29)12-18-11-16-3-1-4-17(16)13-21(18)27-23/h6-9,11-13,22H,1-5,10,14H2,(H2,26,29)/t22-/m0/s1
• InChIKey: MYTTYEWUPUSUMX-QFIPXVFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.728267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.539834
• LogD (pH = 7.4): 4.304159
• Log P: 5.0058975
• 摩尔折射率: 116.1653 cm^3
• 极化性: 47.494785 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.39
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4