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

• ChemBase编号: 823612
• 分子式: C19H21N7O2
• 平均质量: 379.41574
• 单一同位素质量: 379.17567295
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCC3(OC(=O)NC3)CC1)c(nn2C)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H21N7O2/c1-12-14-16(25(2)24-12)22-15(13-5-3-4-8-20-13)23-17(14)26-9-6-19(7-10-26)11-21-18(27)28-19/h3-5,8H,6-7,9-11H2,1-2H3,(H,21,27)
• InChIKey: UMARIIAYCURTOG-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-oxa-3,8-diazaspiro[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-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[1,3-dimethyl-6-(2-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

• Acid pKa: 12.744129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7225499
• LogD (pH = 7.4): 1.7234161
• Log P: 1.723429
• 摩尔折射率: 124.4916 cm^3
• 极化性: 39.592033 Å^3
• 极化表面积: 98.06 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: 1
• Log P: 0.91
• LOG S: -2.74
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 2