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

• ChemBase编号: 342687
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: n1c(noc1CCN1C(=O)CC(C1)C(=O)O)C(C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1onc(n1)C(C)C
• InChI: InChI=1S/C12H17N3O4/c1-7(2)11-13-9(19-14-11)3-4-15-6-8(12(17)18)5-10(15)16/h7-8H,3-6H2,1-2H3,(H,17,18)
• InChIKey: ZXHRREXCKLKQSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.815372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0024728
• LogD (pH = 7.4): -2.6011772
• Log P: 0.6856879
• 摩尔折射率: 66.3214 cm^3
• 极化性: 24.938274 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -2.73
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 5