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

• ChemBase编号: 490926
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c12c(N3CC4(OC(=O)NC4)CCC3)nc(nc1n(nc2)C)C
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)c1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C14H18N6O2/c1-9-17-11-10(6-16-19(11)2)12(18-9)20-5-3-4-14(8-20)7-15-13(21)22-14/h6H,3-5,7-8H2,1-2H3,(H,15,21)
• InChIKey: YTCJSCFPLXSEDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.720292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80746514
• LogD (pH = 7.4): 0.9267457
• Log P: 0.9285038
• 摩尔折射率: 91.4215 cm^3
• 极化性: 30.248114 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: -0.65
• LOG S: -2.88
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 1