8-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 649821
• 分子式: C16H20N6O5
• 平均质量: 376.3672
• 单一同位素质量: 376.14951777
• SMILES: c12c(n(c(n1)N1CCC3(C(C(=O)O)CC(=O)N3)CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C)C(=O)O
• InChI: InChI=1S/C16H20N6O5/c1-20-10-11(21(2)15(27)18-12(10)24)17-14(20)22-5-3-16(4-6-22)8(13(25)26)7-9(23)19-16/h8H,3-7H2,1-2H3,(H,19,23)(H,25,26)(H,18,24,27)
• InChIKey: CDYFNCMXFHJQIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(3,7-dimethyl-2,6-dioxo-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(3,7-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.814984
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1053767
• LogD (pH = 7.4): -4.6764913
• Log P: -1.4175798
• 摩尔折射率: 92.5328 cm^3
• 极化性: 34.173584 Å^3
• 极化表面积: 136.87 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: 3
• Log P: -2.34
• LOG S: -1.26
• 极化表面积: 142.32 Å^2
• 可自由旋转的化学键: 2