2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide

• ChemBase编号: 841234
• 分子式: C15H15FN4O4
• 平均质量: 334.3024032
• 单一同位素质量: 334.1077332
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CC(=O)N(C1)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC1CN(C(=O)C1)c1ccc(cc1)F
• InChI: InChI=1S/C15H15FN4O4/c16-9-1-3-11(4-2-9)19-7-10(5-13(19)22)18-12(21)8-20-14(23)6-17-15(20)24/h1-4,10H,5-8H2,(H,17,24)(H,18,21)
• InChIKey: YLVLFKHLIJVOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[1-(4-fluorophenyl)-5-oxo-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.705665
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2875198
• LogD (pH = 7.4): -1.2875408
• Log P: -1.2875196
• 摩尔折射率: 78.8411 cm^3
• 极化性: 30.16838 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.0
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4