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

• ChemBase编号: 685719
• 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(cc1C)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C21H24N2O4/c1-4-23-14(3)10-13(2)18(20(23)25)19(24)22-11-16(17(12-22)21(26)27)15-8-6-5-7-9-15/h5-10,16-17H,4,11-12H2,1-3H3,(H,26,27)/t16-,17+/m0/s1
• InChIKey: SZHAMLTWGRSMIE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1745124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2108127
• LogD (pH = 7.4): -1.4969836
• Log P: 1.5536587
• 摩尔折射率: 103.6751 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