rel-(9aR,12aS)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Chemical Structure Depiction of
rel-(9aR,12aS)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
rel-(9aR,12aS)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
Compound characteristics
| Compound ID: | SB82-0921 |
| Compound Name: | rel-(9aR,12aS)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1-(methanesulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one |
| Molecular Weight: | 411.52 |
| Molecular Formula: | C18 H29 N5 O4 S |
| Smiles: | CCn1ccc(C(N2CCCN([C@H]3CCC[C@H]3C(NCC2)=O)S(C)(=O)=O)=O)n1 |
| Stereo: | RELATIVE |
| logP: | -0.654 |
| logD: | -0.654 |
| logSw: | -2.2518 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 88.319 |
| InChI Key: | XFFJLJYCSVLYQB-ZBFHGGJFSA-N |