5-烷基-5-对氟苯甲酰丙基巴比吐酸及硫巴比吐酸是一种强效镇静剂。药理实验发现这类化合物各种衍生物的生物活性有较大的差别。本文分析了其中三种化合物5-甲基-5-对氟苯甲酰丙基巴比吐酸、5-乙基-5-对氟苯甲酰丙基巴比吐酸和测定的5-甲基-5-对氟苯甲酰丙基硫巴比吐酸的晶体结构,运用量子化学DPCILO程序、分子力学OPEC程序及CNDO/2结合静电势计算程序对三种化合物进行了构象分析、分子堆积和分子静电势的计算,对这类药物与受体作用的机理作了初步探讨。 5-Alkyl-5-p-fluorobenzoypropyl Babisoleate and thiobarbituric acid are potent sedatives. Pharmacological experiments found that the biological activity of various derivatives of these compounds are quite different. In this paper, three compounds, 5-methyl-5-p-fluorobenzoylaminobistoic acid, 5-ethyl-5-p- Based on the crystal structure of 5-p-fluorobenzoylaminothiopyribacid, three compounds were conformationalized by quantum chemistry DPCILO program, molecular mechanics OPEC program and CNDO / 2 combined electrostatic potential calculation program. And molecular electrostatic potential calculation, the mechanism of such drugs and receptors made a preliminary study.