The three-dimensional quantitative structure-activity relationship between the structure of 22 title compounds and their retardant activity to rat has been set up by comparative molecular field analysis (CoMFA). The results based on the CoMFA model showed that the contributions of steric and electrostatic fields to the bioactivity were 67.3% and 32.7%, respectively, and this difference was attributed to interaction between the steric field and acceptors. The coefficient q² of cross validation and the relation coefficient R² of non-cross validation for the 3D-QSAR model are 0.862 and 0.962, respectively. The activity of such compounds predicted by this model was agreed with experimental results, and its F value was 503.7 and the standard deviation was 0.11. The contour maps based on the analysis of steric and electrostatic CoMFA coefficients can not only explain the relationship between the structures and biological activity, but also lead to insight into the further design of highly active title compounds.

Key words: N,N-dimethyl-2-bromo-2-phenylethylamine derivative, comparative molecular field analysis, three-dimensional quantitative structure-activity relationship