N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 351852
• 分子式: C29H29ClN4O3
• 平均质量: 517.01856
• 单一同位素质量: 516.19281849
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)N1CCCC1)Cc1occc1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)Cc1ccco1)N1CCCC1
• InChI: InChI=1S/C29H29ClN4O3/c30-22-10-9-20-14-21(27(31-26(20)16-22)33-11-3-4-12-33)17-34(18-23-7-5-13-37-23)29(36)24-15-19-6-1-2-8-25(19)32-28(24)35/h5,7,9-10,13-16H,1-4,6,8,11-12,17-18H2,(H,32,35)
• InChIKey: OAYZKSPRVSDIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{[7-chloro-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-N-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[7-chloro-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-N-(2-furylmethyl)-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.963262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5194445
• LogD (pH = 7.4): 4.571688
• Log P: 4.5725045
• 摩尔折射率: 145.7844 cm^3
• 极化性: 55.60552 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -7.3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6