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

• ChemBase编号: 754376
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12c(c(nc(n2)C)N2CCC3(OC(CNC(=O)C)CC3)CC2)c(nn1C)C
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)c1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C19H28N6O2/c1-12-16-17(24(4)23-12)21-13(2)22-18(16)25-9-7-19(8-10-25)6-5-15(27-19)11-20-14(3)26/h15H,5-11H2,1-4H3,(H,20,26)
• InChIKey: GLODYYAZCKCNIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-{trimethyl-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-{trimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]acetamide
• 别名: N-{[8-(1,3,6-trimethyl-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: 15.447359
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5015289
• LogD (pH = 7.4): 0.6081373
• Log P: 0.6096823
• 摩尔折射率: 114.8339 cm^3
• 极化性: 39.338997 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.35
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 3