8-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 659636
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c12c(nc(nc1N1CCC3(OC(=O)NC3)CCC1)C)n(nc2)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C15H20N6O2/c1-10-18-12-11(8-17-20(12)2)13(19-10)21-6-3-4-15(5-7-21)9-16-14(22)23-15/h8H,3-7,9H2,1-2H3,(H,16,22)
• InChIKey: XJGKCRNYYVAIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 12.70327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84755385
• LogD (pH = 7.4): 0.9992323
• Log P: 1.0015593
• 摩尔折射率: 96.2869 cm^3
• 极化性: 32.079998 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -3.4
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 1