2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase编号: 408978
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(ncc(c1OC)C)CN1CC(c2c(C(=O)O)cccc2)CC1)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CCC(C1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)25-3)12-22-9-8-15(11-22)16-6-4-5-7-17(16)20(23)24/h4-7,10,15H,8-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: JKZNQAGWIHIXFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC传统名: 2-{1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolidin-3-yl}benzoic acid
• 别名: 2-{1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-pyrrolidinyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6187313
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.53858465
• LogD (pH = 7.4): 0.526573
• Log P: 0.56310123
• 摩尔折射率: 97.831 cm^3
• 极化性: 37.318493 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.18
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5