1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide

• ChemBase编号: 542096
• 分子式: C29H32ClFN4O2
• 平均质量: 523.0413832
• 单一同位素质量: 522.21978218
• SMILES: C1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)F)N(C)C)CCCN2C(=O)CCC2)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N(Cc1cc2ccc(cc2nc1N(C)C)F)CCCN1CCCC1=O
• InChI: InChI=1S/C29H32ClFN4O2/c1-33(2)27-21(17-20-6-11-24(31)18-25(20)32-27)19-35(16-4-15-34-14-3-5-26(34)36)28(37)29(12-13-29)22-7-9-23(30)10-8-22/h6-11,17-18H,3-5,12-16,19H2,1-2H3
• InChIKey: CFHJYEILZHJPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[2-(dimethylamino)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.629894
• LogD (pH = 7.4): 4.7488003
• Log P: 4.7505555
• 摩尔折射率: 144.6027 cm^3
• 极化性: 55.919014 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.1
• LOG S: -5.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8