2-ethyl-8-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 604260
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC3(CN(C(=O)C3)CC)CC1)cnn2C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H24N6O2/c1-3-23-11-17(8-14(23)24)4-6-22(7-5-17)10-13-19-15-12(16(25)20-13)9-18-21(15)2/h9H,3-8,10-11H2,1-2H3,(H,19,20,25)
• InChIKey: PRCZILNKPGXONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-({1-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-({1-methyl-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-6-yl}methyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[(1-methyl-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 8.984085
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7464141
• LogD (pH = 7.4): -1.0567174
• Log P: -1.0211273
• 摩尔折射率: 106.2853 cm^3
• 极化性: 35.151997 Å^3
• 极化表面积: 82.83 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: -0.6
• LOG S: -2.51
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3