2,2-dimethylpropyl 2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

• ChemBase编号: 554430
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)OCC(C)(C)C)CC2(CN(Cc3nc([nH]c3)C)CC2)CCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCC2(C1)CCCN(C2)C(=O)OCC(C)(C)C
• InChI: InChI=1S/C19H32N4O2/c1-15-20-10-16(21-15)11-22-9-7-19(12-22)6-5-8-23(13-19)17(24)25-14-18(2,3)4/h10H,5-9,11-14H2,1-4H3,(H,20,21)
• InChIKey: FSBZKMGZSZGEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethylpropyl 2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• IUPAC传统名: 2,2-dimethylpropyl 2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate
• 别名: 2,2-dimethylpropyl 2-[(2-methyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxylate

理论计算性质

JChem

• Acid pKa: 13.44261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.038264424
• LogD (pH = 7.4): 1.533318
• Log P: 2.016981
• 摩尔折射率: 98.2927 cm^3
• 极化性: 38.500065 Å^3
• 极化表面积: 61.46 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: 1.35
• LOG S: -1.89
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5