4-[1-(4-methylquinolin-2-yl)pyrrolidin-3-yl]benzoic acid

• ChemBase编号: 666020
• 分子式: C21H20N2O2
• 平均质量: 332.3957
• 单一同位素质量: 332.15247789
• SMILES: c1(N2CC(c3ccc(C(=O)O)cc3)CC2)nc2c(c(c1)C)cccc2
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCN(C1)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C21H20N2O2/c1-14-12-20(22-19-5-3-2-4-18(14)19)23-11-10-17(13-23)15-6-8-16(9-7-15)21(24)25/h2-9,12,17H,10-11,13H2,1H3,(H,24,25)
• InChIKey: WKCGOELSPCCLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methylquinolin-2-yl)pyrrolidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(4-methylquinolin-2-yl)pyrrolidin-3-yl]benzoic acid
• 别名: 4-[1-(4-methyl-2-quinolinyl)-3-pyrrolidinyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.193921
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.968974
• LogD (pH = 7.4): 2.200401
• Log P: 2.9965441
• 摩尔折射率: 99.1264 cm^3
• 极化性: 38.33625 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.49
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3