1-(3,3-dimethyl-2-oxobutyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 476965
• 分子式: C11H17NO4
• 平均质量: 227.25698
• 单一同位素质量: 227.11575803
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)CN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)8(13)6-12-5-7(10(15)16)4-9(12)14/h7H,4-6H2,1-3H3,(H,15,16)
• InChIKey: FTQLKRFFXGSTJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethyl-2-oxobutyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(3,3-dimethyl-2-oxobutyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-(3,3-dimethyl-2-oxobutyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.32933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5672787
• LogD (pH = 7.4): -2.3115823
• Log P: 0.629864
• 摩尔折射率: 56.5786 cm^3
• 极化性: 22.150297 Å^3
• 极化表面积: 74.68 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: 1
• Log P: 1.42
• LOG S: -2.08
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4