1-tert-butyl-N-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 490159
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ccc(SC)cc2)CC)C1)C(C)(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)C(C)(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C19H28N2O2S/c1-6-20(12-14-7-9-16(24-5)10-8-14)18(23)15-11-17(22)21(13-15)19(2,3)4/h7-10,15H,6,11-13H2,1-5H3
• InChIKey: MQEABKPEKGSDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-ethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-ethyl-N-[4-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.426586
• LogD (pH = 7.4): 2.4265862
• Log P: 2.4265862
• 摩尔折射率: 100.7818 cm^3
• 极化性: 38.994232 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 2.5
• LOG S: -3.88
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6