N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-oxo-4-phenylbutanamide

• ChemBase编号: 754868
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)c1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-19(2,3)13-21-12-15(11-18(21)24)20-17(23)10-9-16(22)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,20,23)
• InChIKey: LNMOXGPXZOKFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-oxo-4-phenylbutanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-4-oxo-4-phenylbutanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-4-oxo-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.897469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6384411
• LogD (pH = 7.4): 1.6384412
• Log P: 1.6384412
• 摩尔折射率: 92.3161 cm^3
• 极化性: 36.011635 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.5
• LOG S: -2.46
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 7