N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 762476
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CC(C(=O)N(Cc2ccc(SC)cc2)CCO)C1)C(C)C
• Canonical SMILES: OCCN(C(=O)C1CC(=O)N(C1)C(C)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)20-12-15(10-17(20)22)18(23)19(8-9-21)11-14-4-6-16(24-3)7-5-14/h4-7,13,15,21H,8-12H2,1-3H3
• InChIKey: SVXRKNJKKWLIGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-1-isopropyl-N-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidine-3-carboxamide
• 别名: N-(2-hydroxyethyl)-1-isopropyl-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): 1.0990994
• LogD (pH = 7.4): 1.0990995
• Log P: 1.0990995
• 摩尔折射率: 97.6873 cm^3
• 极化性: 37.779644 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: 1.44
• LOG S: -2.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7