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

• ChemBase编号: 665192
• 分子式: C14H17ClN2O4
• 平均质量: 312.74878
• 单一同位素质量: 312.08768471
• SMILES: c1(C(=O)N2C[C@@H](C(=O)O)[C@@H](C2)CCC)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C14H17ClN2O4/c1-2-3-8-6-17(7-10(8)14(20)21)13(19)9-4-11(15)12(18)16-5-9/h4-5,8,10H,2-3,6-7H2,1H3,(H,16,18)(H,20,21)/t8-,10-/m1/s1
• InChIKey: KVPDHVJSKSNKFL-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2542667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47587842
• LogD (pH = 7.4): -2.2096303
• Log P: 0.79167056
• 摩尔折射率: 77.7519 cm^3
• 极化性: 29.490364 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.68
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4