2-(2,5-dioxoimidazolidin-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 695741
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C16H20N4O3/c21-14(11-20-15(22)10-18-16(20)23)17-9-12-4-3-5-13(8-12)19-6-1-2-7-19/h3-5,8H,1-2,6-7,9-11H2,(H,17,21)(H,18,23)
• InChIKey: LKTGWTPOIMULET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-[3-(1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.032314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18693
• LogD (pH = 7.4): -0.09483372
• Log P: -0.0935132
• 摩尔折射率: 85.3285 cm^3
• 极化性: 32.098057 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.54
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 5