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

• ChemBase编号: 852218
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H28N4O4/c1-13(2)11-23-12-19(9-16(23)25)4-6-22(7-5-19)15(24)8-14-10-20-18(27)21(3)17(14)26/h10,13H,4-9,11-12H2,1-3H3,(H,20,27)
• InChIKey: KAHVWALCWPZPHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 3-methyl-5-{2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1H-pyrimidine-2,4-dione
• 别名: 5-[2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-3-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.558032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.78705466
• LogD (pH = 7.4): -0.78734845
• Log P: -0.7870502
• 摩尔折射率: 99.4104 cm^3
• 极化性: 38.20779 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: 1.21
• LOG S: -2.98
• 极化表面积: 95.48 Å^2
• 可自由旋转的化学键: 4