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

• ChemBase编号: 392805
• 分子式: C25H29FN2O2S
• 平均质量: 440.5733632
• 单一同位素质量: 440.1933774
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC(c2ccc(cc2)F)CC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCC(C2)c2ccc(cc2)F)CCC(=O)N1
• InChI: InChI=1S/C25H29FN2O2S/c1-31-22-8-2-18(3-9-22)16-25(13-10-23(29)27-25)14-11-24(30)28-15-12-20(17-28)19-4-6-21(26)7-5-19/h2-9,20H,10-17H2,1H3,(H,27,29)
• InChIKey: YDONSPGXORCKAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.178924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7366207
• LogD (pH = 7.4): 3.736621
• Log P: 3.736621
• 摩尔折射率: 123.4228 cm^3
• 极化性: 47.514286 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.82
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6