5-methyl-1-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 509746
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O)C
• InChI: InChI=1S/C20H28N4O4/c1-14(2)4-7-23-13-20(10-16(23)25)5-8-22(9-6-20)17(26)12-24-11-15(3)18(27)21-19(24)28/h4,11H,5-10,12-13H2,1-3H3,(H,21,27,28)
• InChIKey: NQAGEVMEJUULPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-{2-[2-(3-methylbut-2-en-1-yl)-3-oxo-2,8-diazaspiro[4.5]dec-8-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): -0.31646475
• LogD (pH = 7.4): -0.31752446
• Log P: -0.31645086
• 摩尔折射率: 104.6026 cm^3
• 极化性: 39.791504 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.96
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4