(3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 512390
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H24N2O4/c1-4-18-13(2)10-15(19(24)22(18)3)20(25)23-11-16(17(12-23)21(26)27)14-8-6-5-7-9-14/h5-10,16-17H,4,11-12H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: YHOXIPXGOPWPKK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(6-ethyl-1,5-dimethyl-2-oxopyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.256269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4537811
• LogD (pH = 7.4): -1.2750257
• Log P: 1.7193732
• 摩尔折射率: 103.4505 cm^3
• 极化性: 38.95197 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.08
• LOG S: -3.66
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 4