5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 425307
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1cn(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O5/c1-19-10-12(13(22)18-16(19)25)14(23)21-7-5-17(11-21)4-3-6-20(15(17)24)8-9-26-2/h10H,3-9,11H2,1-2H3,(H,18,22,25)
• InChIKey: HCDFHZSRDNHJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl]-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-{[7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.976127
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4991727
• LogD (pH = 7.4): -1.5102725
• Log P: -1.4990288
• 摩尔折射率: 92.2123 cm^3
• 极化性: 35.291595 Å^3
• 极化表面积: 99.26 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: -2.01
• LOG S: -1.45
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 4