8-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 539028
• 分子式: C14H16N6O4
• 平均质量: 332.31464
• 单一同位素质量: 332.12330302
• SMILES: c12c(n(c(n1)N1CC3(C(=O)NC(=O)C3)CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C14H16N6O4/c1-18-8-9(19(2)13(24)17-10(8)22)16-12(18)20-4-3-14(6-20)5-7(21)15-11(14)23/h3-6H2,1-2H3,(H,15,21,23)(H,17,22,24)
• InChIKey: WQTQATKLHAUNGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.397768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1072804
• LogD (pH = 7.4): -1.1115263
• Log P: -1.1072258
• 摩尔折射率: 81.9751 cm^3
• 极化性: 30.016905 Å^3
• 极化表面积: 116.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.67
• LOG S: -2.73
• 极化表面积: 122.09 Å^2
• 可自由旋转的化学键: 1