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

• ChemBase编号: 521868
• 分子式: C27H33FN2O3S
• 平均质量: 484.6259232
• 单一同位素质量: 484.21959215
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCCC(C2)COc2ccccc2F)CCC(=O)N1
• InChI: InChI=1S/C27H33FN2O3S/c1-34-22-10-8-20(9-11-22)17-27(14-12-25(31)29-27)15-13-26(32)30-16-4-5-21(18-30)19-33-24-7-3-2-6-23(24)28/h2-3,6-11,21H,4-5,12-19H2,1H3,(H,29,31)
• InChIKey: UPJWVSLMDASQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1933565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9864144
• LogD (pH = 7.4): 3.9864151
• Log P: 3.9864154
• 摩尔折射率: 134.0186 cm^3
• 极化性: 51.882874 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.84
• LOG S: -5.03
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8