6-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: 368104
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)10-23-11-19(9-16(23)25)4-6-22(7-5-19)15(24)8-14-13(3)20-18(27)21-17(14)26/h12H,4-11H2,1-3H3,(H2,20,21,26,27)
• InChIKey: KSHBBXBAIXBJJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-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: 6-methyl-5-{2-[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-[2-(2-isobutyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 9.937777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.80867
• LogD (pH = 7.4): -0.8098963
• Log P: -0.80865353
• 摩尔折射率: 100.3328 cm^3
• 极化性: 38.20779 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 4