2-(2,5-dioxoimidazolidin-1-yl)-N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]acetamide

• ChemBase编号: 624124
• 分子式: C17H21FN4O3
• 平均质量: 348.3720432
• 单一同位素质量: 348.15976877
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C17H21FN4O3/c18-13-6-2-1-5-12(13)14(21-7-3-4-8-21)9-19-15(23)11-22-16(24)10-20-17(22)25/h1-2,5-6,14H,3-4,7-11H2,(H,19,23)(H,20,25)
• InChIKey: JPHMEYRXSWWHJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.313613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0890002
• LogD (pH = 7.4): -0.4070511
• Log P: 0.01955647
• 摩尔折射率: 88.8056 cm^3
• 极化性: 34.035393 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.84
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6