N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(propan-2-ylsulfanyl)acetamide

• ChemBase编号: 863202
• 分子式: C17H23FN2O2S
• 平均质量: 338.4401232
• 单一同位素质量: 338.14642721
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC(C)C)CCc1ccc(F)cc1
• Canonical SMILES: CC(SCC(=O)NC1CN(C(=O)C1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C17H23FN2O2S/c1-12(2)23-11-16(21)19-15-9-17(22)20(10-15)8-7-13-3-5-14(18)6-4-13/h3-6,12,15H,7-11H2,1-2H3,(H,19,21)
• InChIKey: PNUIDMSIVZZAKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(propan-2-ylsulfanyl)acetamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(isopropylsulfanyl)acetamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-(isopropylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.032438
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7722733
• LogD (pH = 7.4): 1.7722733
• Log P: 1.7722734
• 摩尔折射率: 90.7934 cm^3
• 极化性: 35.0186 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: 1.94
• LOG S: -3.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7