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

• ChemBase编号: 701746
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H22N4O4/c1-2-18-11-16(9-13(18)22)4-7-19(8-5-16)14(23)10-20-6-3-12(21)17-15(20)24/h3,6H,2,4-5,7-11H2,1H3,(H,17,21,24)
• InChIKey: VENLHVZNAHEAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-(2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.746826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.716464
• LogD (pH = 7.4): -1.718367
• Log P: -1.7164395
• 摩尔折射率: 85.8759 cm^3
• 极化性: 32.72327 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.21
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3