2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide

• ChemBase编号: 707351
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(Cc1ccccc1CN1CCCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-21(16(23)10-15-17(24)20-18(25)19-15)11-13-6-2-3-7-14(13)12-22-8-4-5-9-22/h2-3,6-7,15H,4-5,8-12H2,1H3,(H2,19,20,24,25)
• InChIKey: ISJGOKLVRLHWSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-{[2-(pyrrolidin-1-ylmethyl)phenyl]methyl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[2-(pyrrolidin-1-ylmethyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.729291
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0279295
• LogD (pH = 7.4): -1.4522827
• Log P: -0.22015114
• 摩尔折射率: 93.8873 cm^3
• 极化性: 36.137356 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: -0.36
• LOG S: -2.71
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6