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

• ChemBase编号: 400964
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1[C@H]2CC[C@@H]1CNC2
• Canonical SMILES: Cn1ncc2c1nc(nc2N1[C@@H]2CNC[C@H]1CC2)C1CCCC1
• InChI: InChI=1S/C17H24N6/c1-22-16-14(10-19-22)17(21-15(20-16)11-4-2-3-5-11)23-12-6-7-13(23)9-18-8-12/h10-13,18H,2-9H2,1H3/t12-,13+
• InChIKey: RWHJSNKTKQHWKE-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-{6-cyclopentyl-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-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3,8-diazabicyclo[3.2.1]octane
• 别名: 6-cyclopentyl-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): -0.44100627
• LogD (pH = 7.4): 1.130193
• Log P: 2.6469827
• 摩尔折射率: 101.5105 cm^3
• 极化性: 34.607544 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: 0.54
• LOG S: -0.93
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 2