Table 2.
Results of conformational analyses.
| cmpd | active or inactive? | lowest energy conformer in water | lowest energy U-shaped conformer in water |
|---|---|---|---|
| 1 | active |
|
 +7.1 kcal/mol −0.2 kcal/mol in gas phase |
| 2a | unknown (see 2a′) |
|
|
| 2b | active |
|
 +0.2 kcal/mol −1.3 kcal/mol in gas phase |
| 2c | active |
|
 +1.7 kcal/mol +0.6 kcal/mol in gas phase |
| 2d | inactive |
|
 +7.3 kcal/mol +12.2 kcal/mol in gas phase |
| 2e | active |
|
 +1.0 kcal/mol −0.9 kcal/mol in gas phase |
| 23 | inactive |
|
 +8.4 kcal/mol +5.9 kcal/mol in gas phase |
a
Free energies are relative to the lowest energy conformer in water.
b
Free energies are relative to the lowest energy conformer in the gas phase.