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

• ChemBase编号: 540789
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2CC(Cc3ccc(C(=O)O)cc3)CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCC(C1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C22H20N2O4/c25-20-18(12-17-3-1-2-4-19(17)23-20)21(26)24-10-9-15(13-24)11-14-5-7-16(8-6-14)22(27)28/h1-8,12,15H,9-11,13H2,(H,23,25)(H,27,28)
• InChIKey: LAPDPDHYDXYXEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067977
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3871783
• LogD (pH = 7.4): -0.2872762
• Log P: 2.8315208
• 摩尔折射率: 106.9339 cm^3
• 极化性: 39.603935 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4