2-ethyl-9-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 689787
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC2(CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cnc([nH]c2=O)C)CCC1=O
• InChI: InChI=1S/C17H24N4O3/c1-3-20-11-17(5-4-14(20)22)6-8-21(9-7-17)16(24)13-10-18-12(2)19-15(13)23/h10H,3-9,11H2,1-2H3,(H,18,19,23)
• InChIKey: FIOVTJOZKCIMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-(2-methyl-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-methyl-4-oxo-3H-pyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(2-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.010827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.040202
• LogD (pH = 7.4): -1.0493805
• Log P: -1.0400801
• 摩尔折射率: 88.9503 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 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: -0.93
• LOG S: -2.14
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2