5-methyl-1-(2-{2-oxa-7-azaspiro[4.5]decan-7-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 604689
• 分子式: C15H21N3O4
• 平均质量: 307.34494
• 单一同位素质量: 307.15320617
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC2(COCC2)CCC1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H21N3O4/c1-11-7-18(14(21)16-13(11)20)8-12(19)17-5-2-3-15(9-17)4-6-22-10-15/h7H,2-6,8-10H2,1H3,(H,16,20,21)
• InChIKey: VYSBDFCJOBPFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6355229
• LogD (pH = 7.4): -0.636583
• Log P: -0.6355094
• 摩尔折射率: 78.7293 cm^3
• 极化性: 30.344244 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.3
• LOG S: -1.98
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 2