3,7-dimethyl-8-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 396623
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: c12c(n(c(n1)N1CC3(COCC3)CCC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: Cn1c(nc2c1c(=O)[nH]c(=O)n2C)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C15H21N5O3/c1-18-10-11(19(2)14(22)17-12(10)21)16-13(18)20-6-3-4-15(8-20)5-7-23-9-15/h3-9H2,1-2H3,(H,17,21,22)
• InChIKey: BAEQWZQSQSISJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,7-dimethyl-8-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 3,7-dimethyl-8-{2-oxa-7-azaspiro[4.5]decan-7-yl}-1H-purine-2,6-dione
• 别名: 3,7-dimethyl-8-(2-oxa-7-azaspiro[4.5]dec-7-yl)-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.4916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5050904
• LogD (pH = 7.4): 0.5016717
• Log P: 0.50513446
• 摩尔折射率: 84.6424 cm^3
• 极化性: 31.122393 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.27
• 极化表面积: 85.15 Å^2
• 可自由旋转的化学键: 1