5-(3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-3-oxopropyl)-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 621700
• 分子式: C25H32N2O3S2
• 平均质量: 472.66318
• 单一同位素质量: 472.18543489
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CCC(C(c2sccc2)O)CC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCC(CC2)C(c2cccs2)O)CCC(=O)N1
• InChI: InChI=1S/C25H32N2O3S2/c1-31-20-6-4-18(5-7-20)17-25(12-8-22(28)26-25)13-9-23(29)27-14-10-19(11-15-27)24(30)21-3-2-16-32-21/h2-7,16,19,24,30H,8-15,17H2,1H3,(H,26,28)
• InChIKey: YQUCQJFSGOBGTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.657394
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.165126
• LogD (pH = 7.4): 3.1651263
• Log P: 3.1651266
• 摩尔折射率: 130.8138 cm^3
• 极化性: 50.82149 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.03
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7