3-({1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase编号: 865061
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(Cc2cc(C(=O)O)ccc2)CC1)C
• Canonical SMILES: OC(=O)c1cccc(c1)CC1CCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H24N2O3/c1-13-10-21-18(14(2)19(13)23)12-22-7-6-16(11-22)8-15-4-3-5-17(9-15)20(24)25/h3-5,9-10,16H,6-8,11-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: OXRCYRZDXPXVBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8821394
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.20292723
• LogD (pH = 7.4): 0.18819298
• Log P: 0.2081195
• 摩尔折射率: 99.385 cm^3
• 极化性: 37.308342 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.24
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 5