N-({8-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase编号: 678080
• 分子式: C20H30N6O2
• 平均质量: 386.4912
• 单一同位素质量: 386.24302423
• SMILES: c12c(nc(nc1N1CCC3(OC(CNC(=O)C)CC3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C20H30N6O2/c1-13(2)17-23-18-16(12-22-25(18)4)19(24-17)26-9-7-20(8-10-26)6-5-15(28-20)11-21-14(3)27/h12-13,15H,5-11H2,1-4H3,(H,21,27)
• InChIKey: JZXDYWUPWHMKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC传统名: N-[(8-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(6-isopropyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.444197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5188748
• LogD (pH = 7.4): 1.5935448
• Log P: 1.5945859
• 摩尔折射率: 119.4438 cm^3
• 极化性: 41.25351 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.81
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 4