(2S)-1-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 543223
• 分子式: C22H22ClN3O
• 平均质量: 379.88258
• 单一同位素质量: 379.14514002
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1c(ccc2)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nc2c(cc1CN1CCC[C@H]1C(=O)N)cccc2C
• InChI: InChI=1S/C22H22ClN3O/c1-14-5-2-6-15-11-17(13-26-10-4-9-19(26)22(24)27)21(25-20(14)15)16-7-3-8-18(23)12-16/h2-3,5-8,11-12,19H,4,9-10,13H2,1H3,(H2,24,27)/t19-/m0/s1
• InChIKey: BGQHWQBARBKPEN-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[2-(3-chlorophenyl)-8-methylquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(3-chlorophenyl)-8-methyl-3-quinolinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.383417
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0595937
• LogD (pH = 7.4): 3.8219528
• Log P: 4.5116334
• 摩尔折射率: 108.3253 cm^3
• 极化性: 44.627193 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.63
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4