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

• ChemBase编号: 781788
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ccc(SC)cc2)CCO)C1)C1CC1
• Canonical SMILES: OCCN(C(=O)C1CC(=O)N(C1)C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H24N2O3S/c1-24-16-6-2-13(3-7-16)11-19(8-9-21)18(23)14-10-17(22)20(12-14)15-4-5-15/h2-3,6-7,14-15,21H,4-5,8-12H2,1H3
• InChIKey: FJOHFHZWXFOARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7912809
• LogD (pH = 7.4): 0.79128104
• Log P: 0.79128104
• 摩尔折射率: 95.7311 cm^3
• 极化性: 37.056168 Å^3
• 极化表面积: 60.85 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: 0.93
• LOG S: -2.54
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7