2-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-8-methyl-2,8-diazaspiro[4.5]decane

• ChemBase编号: 505631
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC2(CC1)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H30N6/c1-18(2,3)17-21-15-14(12-20-24(15)5)16(22-17)25-11-8-19(13-25)6-9-23(4)10-7-19/h12H,6-11,13H2,1-5H3
• InChIKey: MRPCWWSYYHOBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-8-methyl-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-8-methyl-2,8-diazaspiro[4.5]decane
• 别名: 2-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-8-methyl-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21856
• LogD (pH = 7.4): 0.7074041
• Log P: 3.3796535
• 摩尔折射率: 113.9105 cm^3
• 极化性: 39.021545 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.88
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 2