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

• ChemBase编号: 792075
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)CNC1=O)Cc1ccccc1CN1CCCC1
• InChI: InChI=1S/C18H24N4O3/c1-20(17(24)13-22-16(23)10-19-18(22)25)11-14-6-2-3-7-15(14)12-21-8-4-5-9-21/h2-3,6-7H,4-5,8-13H2,1H3,(H,19,25)
• InChIKey: KASVVFJZTSUIFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.108243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.25343
• LogD (pH = 7.4): -1.6755402
• Log P: -0.036484227
• 摩尔折射率: 94.3393 cm^3
• 极化性: 36.137356 Å^3
• 极化表面积: 72.96 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: 1
• Log P: -0.1
• LOG S: -2.94
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 6