8-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 479734
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: c12c(n(c(n1)N1CCC3(CC1)OCCCC3O)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C16H23N5O4/c1-19-11-12(20(2)15(24)18-13(11)23)17-14(19)21-7-5-16(6-8-21)10(22)4-3-9-25-16/h10,22H,3-9H2,1-2H3,(H,18,23,24)
• InChIKey: RKFHCLAOSMUEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC传统名: 8-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-3,7-dimethyl-1H-purine-2,6-dione
• 别名: 8-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione

理论计算性质

JChem

• Acid pKa: 9.491803
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3166545
• LogD (pH = 7.4): -0.32007167
• Log P: -0.31661046
• 摩尔折射率: 90.705 cm^3
• 极化性: 33.623405 Å^3
• 极化表面积: 99.93 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: -0.67
• LOG S: -2.48
• 极化表面积: 105.38 Å^2
• 可自由旋转的化学键: 1