6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 829620
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H22N4O5/c1-25-8-7-19-5-2-3-16(14(19)23)4-6-20(10-16)13(22)11-9-12(21)18-15(24)17-11/h9H,2-8,10H2,1H3,(H2,17,18,21,24)
• InChIKey: DSXKQYHZMGFCOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.813795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6825306
• LogD (pH = 7.4): -1.6985651
• Log P: -1.6823214
• 摩尔折射率: 88.5466 cm^3
• 极化性: 33.468872 Å^3
• 极化表面积: 108.05 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: 2
• Log P: -1.52
• LOG S: -1.77
• 极化表面积: 115.57 Å^2
• 可自由旋转的化学键: 4