1-[2-(dimethylamino)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 721384
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N1(C(=O)CC(C(=O)NCc2ccc(SC)cc2)C1)CCN(C)C
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-19(2)8-9-20-12-14(10-16(20)21)17(22)18-11-13-4-6-15(23-3)7-5-13/h4-7,14H,8-12H2,1-3H3,(H,18,22)
• InChIKey: DVAPAMSMXZOKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[4-(methylthio)benzyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.552072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0438886
• LogD (pH = 7.4): -0.2885746
• Log P: 0.81078696
• 摩尔折射率: 95.35 cm^3
• 极化性: 36.838757 Å^3
• 极化表面积: 52.65 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: 0.61
• LOG S: -2.17
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7