2-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 734306
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: c12c(n(nc2C)C)ncnc1N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C16H22N6O/c1-11-12-13(21(3)19-11)17-10-18-14(12)22-8-6-16(9-22)5-4-7-20(2)15(16)23/h10H,4-9H2,1-3H3
• InChIKey: TUNJTZKQDSGJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12069239
• LogD (pH = 7.4): 0.6224056
• Log P: 0.649716
• 摩尔折射率: 99.8525 cm^3
• 极化性: 33.193058 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.17
• LOG S: -2.95
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1