DMSO 溶剂中有机化合物pK a 的定量构效关系研究QSPR Studies on .PDF

2009 年第 67 卷 化 学 学 报 Vol. 67, 2009 第 3 期, 231～237 ACTA CHIMICA SINICA No. 3, 231～237 ·研究论文· DMSO 溶剂中有机化合物 pKa 的定量构效关系研究 * 谢 昆 乔 澍 程 聪 (重庆三峡学院化学与环境工程学院 重庆 万州 404000) 摘要 应用物质结构-性质关系(QSPR, quantitative structure-property relationships)方法研究了 DMSO 溶剂 45 个有机 化合物的 pK 数值与电拓扑状态指数之间的定量关系, 并建立如下模型: pK ＝－1.545×E ＋0.633 ×E －0.737 ×E ＋ a a 2 4 5 0.973 ×E －4.048 ×E －1.456×E ＋0.628 ×E ＋28.650. R ＝0.991, S ＝0.828. “逐一剔除”交叉验证的结果证明模型具 6 7 8 9 有良好的稳定性和较强的预测能力. 研究结果表明电拓扑状态指数能够有效地预测有机化合物的 pKa 值. 关键词 电拓扑状态指数; QSPR; pKa 值 QSPR Studies on pK Values of Organic Compounds in DMSO a Xie, Kun* Qiao, Shu Cheng, Cong (College of Chemistry Environmental Engineering, Chongqing Three Gorges University, Wanzhou, Chongqing 404000) Abstract The quantitative structure-property relationship (QSPR) method was performed to study the rela- tionship between pKa values and electrotopological state indices of 45 organic compounds in DMSO. The relationship was expressed as: pKa ＝－1.545 ×E2 ＋0.633 ×E4 －0.737 ×E5 ＋0.973 ×E6 －4.048 ×E7 － 1.456×E ＋0.628 ×E ＋28.650 with R ＝0.991, and S ＝0.828. Furthermore, leave-one-out cross validation 8 9 was performed, which confirmed the good stability and powerful prediction of this model. The result indi- cated that the electrotopological state indices could be effectively used for t