rel-(8aR,12aS)-1-(methoxyacetyl)-4-[(thiophen-3-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methoxyacetyl)-4-[(thiophen-3-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methoxyacetyl)-4-[(thiophen-3-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0599 |
| Compound Name: | rel-(8aR,12aS)-1-(methoxyacetyl)-4-[(thiophen-3-yl)acetyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 407.53 |
| Molecular Formula: | C20 H29 N3 O4 S |
| Smiles: | COCC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(Cc1ccsc1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.6194 |
| logD: | 0.6194 |
| logSw: | -2.1297 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 66.623 |
| InChI Key: | GQPKYOHRGLMLJK-IRXDYDNUSA-N |