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

• ChemBase编号: 337675
• 分子式: C34H36N4O6
• 平均质量: 596.67284
• 单一同位素质量: 596.26348489
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)c(ccc2OC)OC)N1CCCC1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc3CCCCc3[nH]c1=O)Cc1ccc3c(c1)OCO3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C34H36N4O6/c1-41-27-11-12-29(42-2)31-24(27)17-23(32(36-31)37-13-5-6-14-37)19-38(18-21-9-10-28-30(15-21)44-20-43-28)34(40)25-16-22-7-3-4-8-26(22)35-33(25)39/h9-12,15-17H,3-8,13-14,18-20H2,1-2H3,(H,35,39)
• InChIKey: BOFIJAAKSGHOCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963285
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 4.19227
• LogD (pH = 7.4): 4.2156906
• Log P: 4.2161045
• 摩尔折射率: 167.282 cm^3
• 极化性: 64.383385 Å^3
• 极化表面积: 102.46 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: 7
• 质子供体: 1
• Log P: 5.07
• LOG S: -5.82
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 6