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

• ChemBase编号: 461969
• 分子式: C20H20N2O5
• 平均质量: 368.3832
• 单一同位素质量: 368.13722175
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H20N2O5/c1-11-14(12(2)23)8-15(18(24)21-11)19(25)22-9-16(17(10-22)20(26)27)13-6-4-3-5-7-13/h3-8,16-17H,9-10H2,1-2H3,(H,21,24)(H,26,27)/t16-,17+/m0/s1
• InChIKey: DYIMKBAJIUITQL-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.969353
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0444479
• LogD (pH = 7.4): -2.6825192
• Log P: 0.49449286
• 摩尔折射率: 99.2981 cm^3
• 极化性: 37.221344 Å^3
• 极化表面积: 103.78 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -3.32
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 4