Surprising lipophilicity observations identify unexpected conformational effects

Bioorg Med Chem Lett. 2022 Aug 1:69:128786. doi: 10.1016/j.bmcl.2022.128786. Epub 2022 May 12.

Abstract

Contrary to expectation N-aryl pyrrolidinones (and isosteric imidazolinones and oxazolinones) are more lipophilic and less soluble than the corresponding piperidinones (tetrahydropyrimidinones and oxazinones). Exploration of the basis for these results uncovered a subtle interplay of steric and electronic effects that result in different conformations for the two classes of compounds which drive the observed effects.

MeSH terms

  • Molecular Conformation
  • Pyrrolidinones*

Substances

  • Pyrrolidinones