ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate

• ChemBase编号: 738007
• 分子式: C30H34ClN5O4
• 平均质量: 564.07506
• 单一同位素质量: 563.22993227
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)Cl)N2CCN(C(=O)OCC)CC2)C2CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)c1nc2cc(Cl)ccc2cc1CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CC1
• InChI: InChI=1S/C30H34ClN5O4/c1-2-40-30(39)35-13-11-34(12-14-35)27-21(15-20-7-8-22(31)17-26(20)32-27)18-36(23-9-10-23)29(38)24-16-19-5-3-4-6-25(19)33-28(24)37/h7-8,15-17,23H,2-6,9-14,18H2,1H3,(H,33,37)
• InChIKey: FDBLQPZOAHFRLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(7-chloro-3-{[N-cyclopropyl-1-(2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)formamido]methyl}quinolin-2-yl)piperazine-1-carboxylate
• 别名: ethyl 4-[7-chloro-3-({cyclopropyl[(2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinyl)carbonyl]amino}methyl)-2-quinolinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• Log P: 3.897665
• 摩尔折射率: 155.1446 cm^3
• 极化性: 59.546036 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 10.963303
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.847495
• LogD (pH = 7.4): 3.8968897

Provided by Chembridge

• Log P: 4.26
• LOG S: -8.43
• 极化表面积: 98.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1