5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyrrolidin-2-one

• ChemBase编号: 721992
• 分子式: C29H36N2O3S
• 平均质量: 492.67274
• 单一同位素质量: 492.24466402
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCCC(C2)C(=O)CCc2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C29H36N2O3S/c1-35-25-12-9-23(10-13-25)20-29(17-15-27(33)30-29)18-16-28(34)31-19-5-8-24(21-31)26(32)14-11-22-6-3-2-4-7-22/h2-4,6-7,9-10,12-13,24H,5,8,11,14-21H2,1H3,(H,30,33)
• InChIKey: HJVMEIIJRKINAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• IUPAC传统名: 5-{[4-(methylsulfanyl)phenyl]methyl}-5-{3-oxo-3-[3-(3-phenylpropanoyl)piperidin-1-yl]propyl}pyrrolidin-2-one
• 别名: 5-[4-(methylthio)benzyl]-5-{3-oxo-3-[3-(3-phenylpropanoyl)-1-piperidinyl]propyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.23102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5268965
• LogD (pH = 7.4): 4.526897
• Log P: 4.526897
• 摩尔折射率: 142.2007 cm^3
• 极化性: 55.304302 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.08
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 9