(2S)-1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 624494
• 分子式: C21H19ClFN3O
• 平均质量: 383.8464632
• 单一同位素质量: 383.12006814
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cc2ccc(cc2nc1c1cccc(c1)Cl)F
• InChI: InChI=1S/C21H19ClFN3O/c22-16-4-1-3-14(10-16)20-15(12-26-8-2-5-19(26)21(24)27)9-13-6-7-17(23)11-18(13)25-20/h1,3-4,6-7,9-11,19H,2,5,8,12H2,(H2,24,27)/t19-/m0/s1
• InChIKey: OEXOLPVWUVFJAI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.999682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.832003
• LogD (pH = 7.4): 3.5700018
• Log P: 4.140914
• 摩尔折射率: 103.5005 cm^3
• 极化性: 42.45747 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: 2.83
• LOG S: -4.42
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4