N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 514897
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C(=O)CC(C1)NC(=O)CSc1ccccc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CSc1ccccc1
• InChI: InChI=1S/C17H24N2O2S/c1-17(2,3)12-19-10-13(9-16(19)21)18-15(20)11-22-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,18,20)
• InChIKey: GOTKNHGUECQWDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.465467
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0507975
• LogD (pH = 7.4): 2.0507975
• Log P: 2.0507975
• 摩尔折射率: 90.0111 cm^3
• 极化性: 35.317772 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -2.6
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6