7-(2,2-dimethylpropyl)-2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 472216
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(C(=O)N2CC3(CN(CC(C)(C)C)CCC3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C)C
• InChI: InChI=1S/C21H36N4O/c1-6-10-25-13-18(17(2)22-25)19(26)24-12-9-21(16-24)8-7-11-23(15-21)14-20(3,4)5/h13H,6-12,14-16H2,1-5H3
• InChIKey: XWRXXWUNMPYGKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(3-methyl-1-propylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-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): -0.5127967
• LogD (pH = 7.4): 0.74886364
• Log P: 2.8798852
• 摩尔折射率: 118.6212 cm^3
• 极化性: 41.189026 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: 3.42
• LOG S: -4.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3