N-{[7-chloro-2-(3-methylphenyl)quinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 373733
• 分子式: C34H35ClN4O3
• 平均质量: 583.1197
• 单一同位素质量: 582.23976868
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)Cl)c1cc(ccc1)C)CCCN1C(=O)CCC1
• Canonical SMILES: Clc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)CCCN1CCCC1=O)c1cccc(c1)C
• InChI: InChI=1S/C34H35ClN4O3/c1-22-7-4-9-25(17-22)32-26(18-24-12-13-27(35)20-30(24)36-32)21-39(16-6-15-38-14-5-11-31(38)40)34(42)28-19-23-8-2-3-10-29(23)37-33(28)41/h4,7,9,12-13,17-20H,2-3,5-6,8,10-11,14-16,21H2,1H3,(H,37,41)
• InChIKey: UXJPGMGDPGSVKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.96338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.757824
• LogD (pH = 7.4): 4.7583714
• Log P: 4.758485
• 摩尔折射率: 166.3542 cm^3
• 极化性: 65.63147 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.3
• LOG S: -6.0
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 8