rel-(9aR,12aS)-1-acetyl-5-[(5-methylthiophen-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-1-acetyl-5-[(5-methylthiophen-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-1-acetyl-5-[(5-methylthiophen-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0044 |
| Compound Name: | rel-(9aR,12aS)-1-acetyl-5-[(5-methylthiophen-2-yl)methyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 363.52 |
| Molecular Formula: | C19 H29 N3 O2 S |
| Smiles: | CC(N1CCCN(CCNC([C@@H]2CCC[C@H]12)=O)Cc1ccc(C)s1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.4994 |
| logD: | 0.2309 |
| logSw: | -2.5211 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 47.172 |
| InChI Key: | DSCIRWBNFBUQEF-ZWKOTPCHSA-N |