1-{2-[(2-butyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2,2-dimethylpropan-1-one

• ChemBase编号: 374684
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: N1(C(=O)C(C)(C)C)CC2(CN(Cc3nc([nH]c3)CCCC)CC2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(C1)CCCN(C2)C(=O)C(C)(C)C
• InChI: InChI=1S/C21H36N4O/c1-5-6-8-18-22-13-17(23-18)14-24-12-10-21(15-24)9-7-11-25(16-21)19(26)20(2,3)4/h13H,5-12,14-16H2,1-4H3,(H,22,23)
• InChIKey: AJCWBWFQKTVPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-butyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2,2-dimethylpropan-1-one
• IUPAC传统名: 1-{2-[(2-butyl-1H-imidazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2,2-dimethylpropan-1-one
• 别名: 2-[(2-butyl-1H-imidazol-4-yl)methyl]-7-(2,2-dimethylpropanoyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 13.286644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0519011
• LogD (pH = 7.4): 2.6651618
• Log P: 3.1645954
• 摩尔折射率: 106.0581 cm^3
• 极化性: 41.48864 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6