rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(thiophen-3-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(thiophen-3-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(thiophen-3-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0900 |
| Compound Name: | rel-(9aR,12aS)-1-(methanesulfonyl)-5-[(thiophen-3-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 385.55 |
| Molecular Formula: | C17 H27 N3 O3 S2 |
| Smiles: | CS(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)Cc1ccsc1)(=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.8472 |
| logD: | 0.0675 |
| logSw: | -2.4286 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 62.036 |
| InChI Key: | YBWAVJQGRPCKGK-CVEARBPZSA-N |