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

• ChemBase编号: 627645
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12c(n(c(n1)N1CC3(C(=O)N(CCC3)CCC)CC1)C)c(=O)[nH]c(=O)n2C
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1nc2c(n1C)c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C18H26N6O3/c1-4-8-23-9-5-6-18(15(23)26)7-10-24(11-18)16-19-13-12(21(16)2)14(25)20-17(27)22(13)3/h4-11H2,1-3H3,(H,20,25,27)
• InChIKey: CSCHRSPQHUZNCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.49137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85416687
• LogD (pH = 7.4): 0.8507469
• Log P: 0.85421157
• 摩尔折射率: 100.7219 cm^3
• 极化性: 37.15386 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.48
• 极化表面积: 96.23 Å^2
• 可自由旋转的化学键: 3