7-(2,2-dimethylpropyl)-2-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 397568
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c12n(nc(c1)C(=O)N1CC3(CN(CC(C)(C)C)CCC3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C22H33N5O/c1-16-11-17(2)27-19(23-16)12-18(24-27)20(28)26-10-8-22(15-26)7-6-9-25(14-22)13-21(3,4)5/h11-12H,6-10,13-15H2,1-5H3
• InChIKey: UDKNGRJCEMRJHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.54713166
• LogD (pH = 7.4): 0.7385129
• Log P: 2.8378332
• 摩尔折射率: 122.9385 cm^3
• 极化性: 42.764656 Å^3
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.26
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3