(3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 648953
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1c(c(=O)c(c[nH]1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C20H24N2O3/c1-12-6-4-5-7-15(12)16-9-22(10-17(16)20(24)25)11-18-14(3)19(23)13(2)8-21-18/h4-8,16-17H,9-11H2,1-3H3,(H,21,23)(H,24,25)/t16-,17+/m0/s1
• InChIKey: GXBGYBHPOBVOIT-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5283818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.006072207
• LogD (pH = 7.4): -0.011281757
• Log P: -0.003708534
• 摩尔折射率: 98.6549 cm^3
• 极化性: 37.336407 Å^3
• 极化表面积: 69.64 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: 2.61
• LOG S: -5.98
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 4