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

• ChemBase编号: 458005
• 分子式: C33H32ClFN4O3
• 平均质量: 587.0835832
• 单一同位素质量: 586.2146968
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1c(nc2c(c1)ccc(c2)F)c1cc(Cl)ccc1)CCCN1C(=O)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C33H32ClFN4O3/c34-25-8-3-7-23(17-25)31-24(16-22-11-12-26(35)19-29(22)36-31)20-39(15-5-14-38-13-4-10-30(38)40)33(42)27-18-21-6-1-2-9-28(21)37-32(27)41/h3,7-8,11-12,16-19H,1-2,4-6,9-10,13-15,20H2,(H,37,41)
• InChIKey: LGDXRJIJMZAZNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-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-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-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): 4.387576
• LogD (pH = 7.4): 4.3876576
• Log P: 4.3877654
• 摩尔折射率: 161.5294 cm^3
• 极化性: 63.50121 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: 4.95
• LOG S: -5.78
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 8