2-ethyl-8-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 407906
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c1(nc(=O)[nH]c(c1)CC(C)C)C(=O)N1CCC2(N=C(NC2=O)CC)CC1
• Canonical SMILES: CCC1=NC2(C(=O)N1)CCN(CC2)C(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C18H25N5O3/c1-4-14-21-16(25)18(22-14)5-7-23(8-6-18)15(24)13-10-12(9-11(2)3)19-17(26)20-13/h10-11H,4-9H2,1-3H3,(H,19,20,26)(H,21,22,25)
• InChIKey: MGOJVENZIBDFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-ethyl-8-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-ethyl-8-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 9.627682
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32083997
• LogD (pH = 7.4): 0.32481155
• Log P: 0.32716143
• 摩尔折射率: 97.0147 cm^3
• 极化性: 36.59616 Å^3
• 极化表面积: 103.23 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: 5
• 质子供体: 2
• Log P: -2.79
• LOG S: -0.75
• 极化表面积: 107.52 Å^2
• 可自由旋转的化学键: 4