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

• ChemBase编号: 693275
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(CN(C(=O)C2)CC)CC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H24N4O4/c1-3-19-11-17(8-13(19)22)4-6-20(7-5-17)14(23)10-21-9-12(2)15(24)18-16(21)25/h9H,3-8,10-11H2,1-2H3,(H,18,24,25)
• InChIKey: WXFBGOXDKWOJEO-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)-5-methyl-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)-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-[2-(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-5-methyl-2,4(1H,3H)-pyrimidinedione

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): -1.3209027
• LogD (pH = 7.4): -1.3219626
• Log P: -1.320889
• 摩尔折射率: 90.233 cm^3
• 极化性: 34.549824 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: -0.28
• LOG S: -2.81
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 3