(1R,5S)-8-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 702558
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1[C@@H]2CNC[C@H]1CC2)C(C)(C)C
• InChI: InChI=1S/C16H24N6/c1-16(2,3)15-19-13-12(9-18-21(13)4)14(20-15)22-10-5-6-11(22)8-17-7-10/h9-11,17H,5-8H2,1-4H3/t10-,11+
• InChIKey: HQMVLTMAHOLEKC-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• 别名: 6-tert-butyl-4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-yl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22099072
• LogD (pH = 7.4): 1.3503544
• Log P: 2.8668528
• 摩尔折射率: 98.6117 cm^3
• 极化性: 33.494244 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 0.27
• LOG S: -1.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2