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

• ChemBase编号: 727335
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H22N2O4/c1-11-6-4-5-7-14(11)15-9-22(10-16(15)20(25)26)19(24)17-12(2)8-13(3)21-18(17)23/h4-8,15-16H,9-10H2,1-3H3,(H,21,23)(H,25,26)/t15-,16+/m0/s1
• InChIKey: XNDCCUSGINELFI-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.27647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.23999111
• LogD (pH = 7.4): -1.4934953
• Log P: 1.4865961
• 摩尔折射率: 99.071 cm^3
• 极化性: 37.039513 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.2
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3