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

• ChemBase编号: 431462
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1)C
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C16H22N4O4/c1-18-6-3-4-16(14(18)23)5-7-20(10-16)12(21)8-11-9-17-15(24)19(2)13(11)22/h9H,3-8,10H2,1-2H3,(H,17,24)
• InChIKey: UOWBANOENHYSCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558029
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.519423
• LogD (pH = 7.4): -1.5197172
• Log P: -1.519419
• 摩尔折射率: 85.718 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: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.85
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 2