Molecular determinants for drug—receptor interactions: Part 2. An ab initio molecular orbital and dipole moment study of the novel nootropic agent piracetam (2-oxopyrrolidin-1-ylacetamide) |
| |
Authors: | H. Lumbroso C. Liégeois G.C. Pappalardo A. Grassi |
| |
Affiliation: | Laboratoire de Chimie Générale, Université Pierre et Marie Curie, 4, place Jussieu, 75230 Paris Cedex 05 France;Istituto Dipartimentale di Chimica e Chimica Industriale, Università di Catania, viale A. Doria, 8, 95125 Catania Italy |
| |
Abstract: | From the ab initio molecular energies of the possible conformers and from a classical dipole moment analysis of 2-oxopyrrolidin-1-ylacetamide (υ = 4.02 D in dioxan at 30.0°C), the preferred conformation in solution of this novel nootropic agent has been determined. The exocyclic NCH2 bond is rotated in one sense by 90° and the exocyclic CH2C bond rotated in the same sense by 120° from the “planar” (OO)-cis conformation. The structures of the two enantiomers in solution differ from that of the crystalline molecule. |
| |
Keywords: | To whom correspondence should be addressed. |
本文献已被 ScienceDirect 等数据库收录! |