Gifford E M, Johnson M A, Kaiser D G, Tsai C C
Department of Chemistry, Kent State University, OH 44242, USA
SAR QSAR Environ Res. 1994;2(1-2):105-27. doi: 10.1080/10629369408028843.
The relative occurrence of N-demethylation and N-oxidation in a structurally diverse set of N-methyl tertiary amines was examined using structure-reactivity maps. A structure-reactivity map of the data indicated important structural features useful for predicting the relative occurrence of these reactions. A steric index which describes the degree of steric hinderance at the N-methyl reaction site is defined. A QSAR between the relative occurrence of N-demethylation and N-oxidation of N-methyl tertiary amines and the steric index was developed.
利用结构-反应性图谱研究了一系列结构多样的N-甲基叔胺中N-去甲基化和N-氧化反应的相对发生率。数据的结构-反应性图谱表明了有助于预测这些反应相对发生率的重要结构特征。定义了一个描述N-甲基反应位点空间位阻程度的空间指数。建立了N-甲基叔胺的N-去甲基化和N-氧化反应相对发生率与空间指数之间的定量构效关系。
