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. Author manuscript; available in PMC: 2008 Dec 29.
Published in final edited form as: J Med Chem. 2006 Apr 6;49(7):2174–2185. doi: 10.1021/jm050578p

Table 3.

Estimate Extra Volume* and the Ratio of Anticholinesterase Activity R/S

No. Compounds Estimate Extra Volume (Å3) R/S(AChE)
Tetrahydrofurobenzofuran series
9b (+)-(3aR)-2’-methylphenylcarbamate 7.1 1.8
Dihydrobenzodioxepine series
12b (−)-(5R)-2’-methylphenylcarbamate 19.9 2.6
Physostigmine series
17b (+)-(3aR)-2’-methylphenylcarbamate 24.8 551
Physovenine series
22b (+)-(3aR)-2’-methylphenylcarbamate 19.4 11
*

Estimate Extra Volume = Volume of R-Configuration – Enzyme-Excluded Volume Map (Union of Volumes of Active S-Configuration Compounds: 9a, 12a, 17a and 22a).