ethyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

• ChemBase编号: 568146
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: CCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C17H26N4O3/c1-2-24-16(23)21-8-3-6-17(12-21)7-4-15(22)20(11-17)9-5-14-10-18-13-19-14/h10,13H,2-9,11-12H2,1H3,(H,18,19)
• InChIKey: UEUFBSVYUPLRTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: ethyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: ethyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.101818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43091926
• LogD (pH = 7.4): 0.30609557
• Log P: 0.35810143
• 摩尔折射率: 89.3842 cm^3
• 极化性: 34.62026 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 0.5
• LOG S: -2.07
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5