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

• ChemBase编号: 580331
• 分子式: C16H17N3O4
• 平均质量: 315.32388
• 单一同位素质量: 315.12190604
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H17N3O4/c1-8-10(4-17)14(20)18-5-11(8)15(21)19-6-12(9-2-3-9)13(7-19)16(22)23/h5,9,12-13H,2-3,6-7H2,1H3,(H,18,20)(H,22,23)/t12-,13+/m0/s1
• InChIKey: LVHAYOXYFSLVLU-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8053713
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.143789
• LogD (pH = 7.4): -4.1284733
• Log P: -0.43517068
• 摩尔折射率: 80.4416 cm^3
• 极化性: 30.415392 Å^3
• 极化表面积: 110.5 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: 5
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.44
• 极化表面积: 114.26 Å^2
• 可自由旋转的化学键: 3