3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide

• ChemBase编号: 483843
• 分子式: C21H26N2O2S2
• 平均质量: 402.57334
• 单一同位素质量: 402.14357008
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NC(c2sccc2)C)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(c2cccs2)C)CCC(=O)N1
• InChI: InChI=1S/C21H26N2O2S2/c1-15(18-4-3-13-27-18)22-19(24)9-11-21(12-10-20(25)23-21)14-16-5-7-17(26-2)8-6-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: ALZDPJSUELSGKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(thiophen-2-yl)ethyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[1-(2-thienyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.177254
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.519598
• LogD (pH = 7.4): 3.519598
• Log P: 3.5195982
• 摩尔折射率: 112.1234 cm^3
• 极化性: 43.558884 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.12
• LOG S: -3.8
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7