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

• ChemBase编号: 793284
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)OC)CCC2)CCc1nc[nH]c1
• Canonical SMILES: COC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C16H24N4O3/c1-23-15(22)20-7-2-5-16(11-20)6-3-14(21)19(10-16)8-4-13-9-17-12-18-13/h9,12H,2-8,10-11H2,1H3,(H,17,18)
• InChIKey: BVXAEIRQCKKQGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• IUPAC传统名: methyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
• 别名: methyl 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): -0.78772724
• LogD (pH = 7.4): -0.050712395
• Log P: 0.001293463
• 摩尔折射率: 84.6356 cm^3
• 极化性: 32.787945 Å^3
• 极化表面积: 78.53 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: 1
• Log P: -0.03
• LOG S: -2.82
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4