Table 4.
Physicochemical properties of some representative compounds.
| Parameter itemsa | 6g | 6i | 6j | 6k |
|---|---|---|---|---|
| Fsp3 (>0.42) | 0.62 | 0.66 | 0.58 | 0.62 |
| MW (<500 Da) | 455.60 | 497.68 | 471.60 | 457.62 |
| nON (≤10) | 7 | 7 | 8 | 7 |
| nOHNH (≤5) | 3 | 3 | 3 | 3 |
| nrotb (≤10) | 10 | 10 | 10 | 10 |
| TPSA (<140 Å2) | 90.90 | 90.90 | 100.13 | 90.90 |
| MV | 439.75 | 490.16 | 448.74 | 450.33 |
| miLog p (<5) | 3.23 | 4.29 | 2.22 | 3.00 |
aMW: molecular weight; nON: number of hydrogen bond acceptors; nOHNH: number of hydrogen bond donors; nrotb: number of rotatable bonds; TPSA: topological polar surface area;
MV: molar volume; miLog P: molinspiration predicted Log P.