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

• ChemBase编号: 593482
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c12c(nc(nc1N1CCC3(CC(=O)NC3)CC1)c1cnccc1)n(nc2)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-25-17-14(11-22-25)18(24-16(23-17)13-3-2-6-20-10-13)26-7-4-19(5-8-26)9-15(27)21-12-19/h2-3,6,10-11H,4-5,7-9,12H2,1H3,(H,21,27)
• InChIKey: ZJLUPBMUFMZERA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[1-methyl-6-(3-pyridinyl)-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: 14.072878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0777001
• LogD (pH = 7.4): 1.0968972
• Log P: 1.0971473
• 摩尔折射率: 123.5667 cm^3
• 极化性: 38.956818 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.45
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 2