8-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 422976
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c12c(nc(nc1N1CCC3(CC(=O)NC3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-11(2)14-20-15-12(9-19-22(15)3)16(21-14)23-6-4-17(5-7-23)8-13(24)18-10-17/h9,11H,4-8,10H2,1-3H3,(H,18,24)
• InChIKey: ANHHOCDRGAKHJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5970502
• LogD (pH = 7.4): 1.6721588
• Log P: 1.6732063
• 摩尔折射率: 104.1383 cm^3
• 极化性: 35.03083 Å^3
• 极化表面积: 75.94 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: -0.96
• LOG S: -2.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2