8-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase编号: 848508
• 分子式: C18H26N6O4
• 平均质量: 390.43684
• 单一同位素质量: 390.20155334
• SMILES: c12c(n(c(n1)N1CC3(C(=O)N(CCC3)CCOC)CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C18H26N6O4/c1-21-12-13(22(2)17(27)20-14(12)25)19-16(21)24-8-6-18(11-24)5-4-7-23(15(18)26)9-10-28-3/h4-11H2,1-3H3,(H,20,25,27)
• InChIKey: ORWQCYBOZLWNEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.49137
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.0721386
• LogD (pH = 7.4): -0.075558916
• Log P: -0.07209426
• 摩尔折射率: 102.4928 cm^3
• 极化性: 37.895336 Å^3
• 极化表面积: 100.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.7
• 极化表面积: 105.46 Å^2
• 可自由旋转的化学键: 4