(3S,4S)-1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 688080
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C(C)C)C(=O)O)c(=O)n(ccc1)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C15H20N2O4/c1-9(2)11-7-17(8-12(11)15(20)21)14(19)10-5-4-6-16(3)13(10)18/h4-6,9,11-12H,7-8H2,1-3H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: WPKGOEOEBNUEAW-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-isopropyl-1-(1-methyl-2-oxopyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-isopropyl-1-[(1-methyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.38042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.80048287
• LogD (pH = 7.4): -2.5538228
• Log P: 0.3492006
• 摩尔折射率: 77.88 cm^3
• 极化性: 29.407845 Å^3
• 极化表面积: 77.92 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: 1
• Log P: -0.16
• LOG S: -2.51
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3