1-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 692379
• 分子式: C12H17N3O4
• 平均质量: 267.28108
• 单一同位素质量: 267.12190604
• SMILES: n1c(noc1CN1C(=O)CC(C1)C(=O)O)C(C)(C)C
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1onc(n1)C(C)(C)C
• InChI: InChI=1S/C12H17N3O4/c1-12(2,3)11-13-8(19-14-11)6-15-5-7(10(17)18)4-9(15)16/h7H,4-6H2,1-3H3,(H,17,18)
• InChIKey: MVVKQGLMSBOUBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6967657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71816957
• LogD (pH = 7.4): -2.2577126
• Log P: 1.0848217
• 摩尔折射率: 66.123 cm^3
• 极化性: 24.93724 Å^3
• 极化表面积: 96.53 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: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.75
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 4