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

• ChemBase编号: 863387
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-8-5-9(2)17-14(19)13(8)15(20)18-6-11(10-3-4-10)12(7-18)16(21)22/h5,10-12H,3-4,6-7H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+/m0/s1
• InChIKey: QWOAYLFTGSHWMA-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1686697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2411587
• LogD (pH = 7.4): -2.9473908
• Log P: 0.107232615
• 摩尔折射率: 81.2822 cm^3
• 极化性: 30.52409 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: 0.16
• LOG S: -2.87
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3