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

• ChemBase编号: 638950
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: N1(C(=O)CC(C1)NC(=O)CNC(=O)C)CCc1ccc(F)cc1
• Canonical SMILES: O=C(NC1CN(C(=O)C1)CCc1ccc(cc1)F)CNC(=O)C
• InChI: InChI=1S/C16H20FN3O3/c1-11(21)18-9-15(22)19-14-8-16(23)20(10-14)7-6-12-2-4-13(17)5-3-12/h2-5,14H,6-10H2,1H3,(H,18,21)(H,19,22)
• InChIKey: SNHUFUBMLCCPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-acetamido-N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: N~2~-acetyl-N~1~-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.923146
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5124116
• LogD (pH = 7.4): -0.5124127
• Log P: -0.51241153
• 摩尔折射率: 81.8509 cm^3
• 极化性: 31.392717 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.61
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6