N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

• ChemBase编号: 686042
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NC(c1n(ccn1)C)C1CC1)(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C1CC1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C15H21N5O3/c1-15(2)13(22)18-14(23)20(15)8-10(21)17-11(9-4-5-9)12-16-6-7-19(12)3/h6-7,9,11H,4-5,8H2,1-3H3,(H,17,21)(H,18,22,23)
• InChIKey: CRPNJVZDICUMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(1-methylimidazol-2-yl)methyl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[cyclopropyl(1-methyl-1H-imidazol-2-yl)methyl]-2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.143017
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9415216
• LogD (pH = 7.4): -0.4505628
• Log P: -0.43491834
• 摩尔折射率: 81.4319 cm^3
• 极化性: 31.428303 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.46
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5