1-{[5-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 733846
• 分子式: C15H13N3O6
• 平均质量: 331.28022
• 单一同位素质量: 331.08043515
• SMILES: n1c(noc1c1cc2c(OCO2)cc1)CN1C(=O)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H13N3O6/c19-13-4-9(15(20)21)5-18(13)6-12-16-14(24-17-12)8-1-2-10-11(3-8)23-7-22-10/h1-3,9H,4-7H2,(H,20,21)
• InChIKey: CJZAKIHBZIGNBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.098697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.5756961
• LogD (pH = 7.4): -2.2818894
• Log P: 0.8397144
• 摩尔折射率: 88.8484 cm^3
• 极化性: 30.414862 Å^3
• 极化表面积: 114.99 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: 8
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.04
• 极化表面积: 114.99 Å^2
• 可自由旋转的化学键: 4