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

• ChemBase编号: 315079
• 分子式: C25H27N3O2S2
• 平均质量: 465.63078
• 单一同位素质量: 465.15446912
• SMILES: n1c(csc1CNC(=O)CCC1(NC(=O)CC1)Cc1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCc2scc(n2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C25H27N3O2S2/c1-31-20-9-7-18(8-10-20)15-25(14-12-23(30)28-25)13-11-22(29)26-16-24-27-21(17-32-24)19-5-3-2-4-6-19/h2-10,17H,11-16H2,1H3,(H,26,29)(H,28,30)
• InChIKey: JFWQXXSFLMNUQW-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide
• 别名: 3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.555159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9551582
• LogD (pH = 7.4): 3.955176
• Log P: 3.9551766
• 摩尔折射率: 130.1143 cm^3
• 极化性: 51.791374 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.61
• LOG S: -4.88
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 8