5-{2-[7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 836303
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(C(=O)N(CCC2)CCO)CC1)C
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C17H24N4O5/c1-19-14(24)12(10-18-16(19)26)9-13(23)21-6-4-17(11-21)3-2-5-20(7-8-22)15(17)25/h10,22H,2-9,11H2,1H3,(H,18,26)
• InChIKey: FBNXNLZCZQKODF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558025
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.209525
• LogD (pH = 7.4): -2.2098193
• Log P: -2.209521
• 摩尔折射率: 92.0103 cm^3
• 极化性: 35.223385 Å^3
• 极化表面积: 110.26 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: 2
• Log P: -0.73
• LOG S: -2.54
• 极化表面积: 115.71 Å^2
• 可自由旋转的化学键: 4