1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 678262
• 分子式: C20H34N4O
• 平均质量: 346.51016
• 单一同位素质量: 346.27326173
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C20H34N4O/c1-19(2,3)14-23-10-5-8-20(15-23)9-11-24(16-20)18(25)7-6-17-12-21-22(4)13-17/h12-13H,5-11,14-16H2,1-4H3
• InChIKey: QMRJGZZWWNHCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 7-(2,2-dimethylpropyl)-2-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1142749
• LogD (pH = 7.4): 0.09191913
• Log P: 2.2939186
• 摩尔折射率: 113.4095 cm^3
• 极化性: 39.63796 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.71
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5