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

• ChemBase编号: 705608
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12c(nc(nc1N1CCC3(OC(=O)N(C3)C)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H21N7O2/c1-24-12-19(28-18(24)27)5-9-26(10-6-19)17-14-11-21-25(2)16(14)22-15(23-17)13-3-7-20-8-4-13/h3-4,7-8,11H,5-6,9-10,12H2,1-2H3
• InChIKey: JQFYEUUUHZZCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3482727
• LogD (pH = 7.4): 1.3708795
• Log P: 1.3711749
• 摩尔折射率: 125.1688 cm^3
• 极化性: 39.66118 Å^3
• 极化表面积: 89.27 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: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -3.46
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 2