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

• ChemBase编号: 463098
• 分子式: C22H28N2O2S2
• 平均质量: 416.59992
• 单一同位素质量: 416.15922015
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NC(Cc2sccc2)C)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NC(Cc2cccs2)C)CCC(=O)N1
• InChI: InChI=1S/C22H28N2O2S2/c1-16(14-19-4-3-13-28-19)23-20(25)9-11-22(12-10-21(26)24-22)15-17-5-7-18(27-2)8-6-17/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: ZEMVTIMJDBMLBS-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)propan-2-yl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• 别名: N-[1-methyl-2-(2-thienyl)ethyl]-3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.179941
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8082592
• LogD (pH = 7.4): 3.8082592
• Log P: 3.8082592
• 摩尔折射率: 116.9888 cm^3
• 极化性: 45.39973 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.0
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8