3-methyl-8-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 853531
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(nc(nc1N1CCC3(OC(=O)N(C3)C)CC1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC3(CC2)OC(=O)N(C3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6O2/c1-4-5-13-19-14-12(10-18-22(14)3)15(20-13)23-8-6-17(7-9-23)11-21(2)16(24)25-17/h10H,4-9,11H2,1-3H3
• InChIKey: SFMKFCDOBXSHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-{1-methyl-6-propyl-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-propylpyrazolo[3,4-d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-(1-methyl-6-propyl-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7299237
• LogD (pH = 7.4): 1.8293825
• Log P: 1.8308115
• 摩尔折射率: 105.7669 cm^3
• 极化性: 35.74612 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 0.45
• LOG S: -2.1
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3