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

• ChemBase编号: 689426
• 分子式: C15H20N6O3
• 平均质量: 332.3577
• 单一同位素质量: 332.15968853
• SMILES: c12c(c(=O)[nH]c(n1)CN1CCC3(OC(=O)N(C3)C)CC1)cnn2C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1[nH]c(=O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H20N6O3/c1-19-9-15(24-14(19)23)3-5-21(6-4-15)8-11-17-12-10(13(22)18-11)7-16-20(12)2/h7H,3-6,8-9H2,1-2H3,(H,17,18,22)
• InChIKey: BKOONUVTJRMIIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.982048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6587515
• LogD (pH = 7.4): -1.2142543
• Log P: -1.1926745
• 摩尔折射率: 98.2421 cm^3
• 极化性: 32.22983 Å^3
• 极化表面积: 92.06 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: -0.86
• LOG S: -2.2
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 2