ethyl 2-({10-azabicyclo[4.3.1]decane-10-carbonyl}amino)-1H-imidazole-5-carboxylate

• ChemBase编号: 412935
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(Nc1[nH]c(cn1)C(=O)OCC)N1C2CCCC1CCCC2
• Canonical SMILES: CCOC(=O)c1cnc([nH]1)NC(=O)N1C2CCCCC1CCC2
• InChI: InChI=1S/C16H24N4O3/c1-2-23-14(21)13-10-17-15(18-13)19-16(22)20-11-6-3-4-7-12(20)9-5-8-11/h10-12H,2-9H2,1H3,(H2,17,18,19,22)
• InChIKey: WDLFMJLMSZUPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({10-azabicyclo[4.3.1]decane-10-carbonyl}amino)-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 2-{10-azabicyclo[4.3.1]decane-10-carbonylamino}-3H-imidazole-4-carboxylate
• 别名: ethyl 2-[(10-azabicyclo[4.3.1]dec-10-ylcarbonyl)amino]-1H-imidazole-5-carboxylate

理论计算性质

JChem

• Acid pKa: 6.1083503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.352889
• LogD (pH = 7.4): 1.6535712
• Log P: 2.435664
• 摩尔折射率: 86.696 cm^3
• 极化性: 32.764984 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.95
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 4