(3S,4S)-1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 674270
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C16H19N3O4/c1-3-4-10-7-19(8-13(10)16(22)23)15(21)12-5-11(6-17)14(20)18-9(12)2/h5,10,13H,3-4,7-8H2,1-2H3,(H,18,20)(H,22,23)/t10-,13-/m1/s1
• InChIKey: PYQKQOUXXFOXHL-ZWNOBZJWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-cyano-2-methyl-6-oxo-1H-pyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-cyano-2-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.905547
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.470982
• LogD (pH = 7.4): -3.563525
• Log P: 0.14481622
• 摩尔折射率: 83.8333 cm^3
• 极化性: 31.12515 Å^3
• 极化表面积: 110.5 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: -0.04
• LOG S: -3.06
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 4