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

• ChemBase编号: 586666
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCC(C)(C)C)CCC2)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1)OCC(C)(C)C
• InChI: InChI=1S/C20H32N4O3/c1-19(2,3)14-27-18(26)24-9-4-7-20(13-24)8-5-17(25)23(12-20)10-6-16-11-21-15-22-16/h11,15H,4-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: YOVHFVVYNUPFIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: 2,2-dimethylpropyl 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): 0.8345768
• LogD (pH = 7.4): 1.5715916
• Log P: 1.6235975
• 摩尔折射率: 102.7779 cm^3
• 极化性: 40.124138 Å^3
• 极化表面积: 78.53 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: 1.73
• LOG S: -3.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6