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

• ChemBase编号: 860236
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OCCOC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: COCCOC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C18H28N4O4/c1-25-9-10-26-17(24)22-7-2-5-18(13-22)6-3-16(23)21(12-18)8-4-15-11-19-14-20-15/h11,14H,2-10,12-13H2,1H3,(H,19,20)
• InChIKey: FIUZFUXBHDOTDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: 2-methoxyethyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: 2-methoxyethyl 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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83470273
• LogD (pH = 7.4): -0.09768791
• Log P: -0.045682047
• 摩尔折射率: 95.6791 cm^3
• 极化性: 37.179314 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.15
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 7