5-oxo-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 498881
• 分子式: C13H12N4O4
• 平均质量: 288.25878
• 单一同位素质量: 288.08585488
• SMILES: n1c(noc1CN1C(=O)CC(C1)C(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C13H12N4O4/c18-11-4-9(13(19)20)6-17(11)7-10-15-12(16-21-10)8-2-1-3-14-5-8/h1-3,5,9H,4,6-7H2,(H,19,20)
• InChIKey: NINQTZVLLMRTSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.263727
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.548766
• LogD (pH = 7.4): -3.2322524
• Log P: -0.5338576
• 摩尔折射率: 81.0504 cm^3
• 极化性: 26.996527 Å^3
• 极化表面积: 109.42 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: 7
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.13
• 极化表面积: 109.42 Å^2
• 可自由旋转的化学键: 4