1-tert-butyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 709576
• 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)C(=O)NCc1cc(SC)ccc1)C(C)(C)C
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C17H24N2O2S/c1-17(2,3)19-11-13(9-15(19)20)16(21)18-10-12-6-5-7-14(8-12)22-4/h5-8,13H,9-11H2,1-4H3,(H,18,21)
• InChIKey: GBSGPSRGJHWFHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-{[3-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[3-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.550208
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.846102
• LogD (pH = 7.4): 1.8461021
• Log P: 1.8461021
• 摩尔折射率: 91.1365 cm^3
• 极化性: 35.31134 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.97
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5