4-[1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 757999
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2CC(c3ccc(C(=O)O)cc3)CC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O4/c1-23-19-5-3-2-4-17(19)18(12-20(23)25)21(26)24-11-10-16(13-24)14-6-8-15(9-7-14)22(27)28/h2-9,12,16H,10-11,13H2,1H3,(H,27,28)
• InChIKey: AACDDKBNGNMTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-methyl-2-oxo-1,2-dihydroquinoline-4-carbonyl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(1-methyl-2-oxoquinoline-4-carbonyl)pyrrolidin-3-yl]benzoic acid
• 别名: 4-{1-[(1-methyl-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -3.97
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 105.3737 cm^3
• 极化性: 39.5973 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 4.0672665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7098323
• LogD (pH = 7.4): -0.96437204
• Log P: 2.1548624