methyl 4-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate

• ChemBase编号: 446517
• 分子式: C15H26N2O4
• 平均质量: 298.37794
• 单一同位素质量: 298.18925732
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCC(=O)OC)CC(C)(C)C
• Canonical SMILES: COC(=O)CCCC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C15H26N2O4/c1-15(2,3)10-17-9-11(8-13(17)19)16-12(18)6-5-7-14(20)21-4/h11H,5-10H2,1-4H3,(H,16,18)
• InChIKey: PQQDIGLMUJVEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate
• IUPAC传统名: methyl 4-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]carbamoyl}butanoate
• 别名: methyl 5-{[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.637996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47466478
• LogD (pH = 7.4): 0.47466493
• Log P: 0.47466493
• 摩尔折射率: 77.8691 cm^3
• 极化性: 30.86186 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -1.91
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7