N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 652861
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H21N3O4/c1-10-18-11(8-13(20)19-10)4-7-17-15(22)12-9-14(21)23-16(12)5-2-3-6-16/h8,12H,2-7,9H2,1H3,(H,17,22)(H,18,19,20)
• InChIKey: RCSMAICQVWJFHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.62
• 极化表面积: 101.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.288232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.552065
• LogD (pH = 7.4): -0.55691886
• Log P: -0.5519771
• 摩尔折射率: 82.7323 cm^3
• 极化性: 31.764107 Å^3
• 极化表面积: 96.86 Å^2
• 可自由旋转的化学键: 4