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

• ChemBase编号: 550173
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC3(OC(=O)OC3)CC1)c(nn2C)C
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H20N6O3/c1-12-14-16(24(2)23-12)21-15(13-5-3-4-8-20-13)22-17(14)25-9-6-19(7-10-25)11-27-18(26)28-19/h3-5,8H,6-7,9-11H2,1-2H3
• InChIKey: PKKMNBNEBHWBED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3647604
• LogD (pH = 7.4): 2.3656278
• Log P: 2.3656387
• 摩尔折射率: 122.5418 cm^3
• 极化性: 39.158978 Å^3
• 极化表面积: 95.26 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: 7
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.78
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 2