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

• ChemBase编号: 591776
• 分子式: C31H34N4O4S
• 平均质量: 558.69106
• 单一同位素质量: 558.23007659
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)c(ccc3OC)OC)N(Cc2sccc2)C)C2CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: COc1ccc(c2c1cc(CN(C(=O)c1cc3CCCCc3[nH]c1=O)C1CC1)c(n2)N(Cc1cccs1)C)OC
• InChI: InChI=1S/C31H34N4O4S/c1-34(18-22-8-6-14-40-22)29-20(16-23-26(38-2)12-13-27(39-3)28(23)33-29)17-35(21-10-11-21)31(37)24-15-19-7-4-5-9-25(19)32-30(24)36/h6,8,12-16,21H,4-5,7,9-11,17-18H2,1-3H3,(H,32,36)
• InChIKey: IEDDVXILMLNTTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.963303
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5427904
• LogD (pH = 7.4): 4.56512
• Log P: 4.5655193
• 摩尔折射率: 158.0752 cm^3
• 极化性: 60.570087 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 5.49
• LOG S: -6.4
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7