rel-(8aR,12aS)-4-(2-ethoxybenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-(2-ethoxybenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-(2-ethoxybenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0678 |
| Compound Name: | rel-(8aR,12aS)-4-(2-ethoxybenzoyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 431.53 |
| Molecular Formula: | C23 H33 N3 O5 |
| Smiles: | CCOc1ccccc1C(N1CCNC([C@H]2CCCC[C@H]2N(CC1)C(COC)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.9253 |
| logD: | 0.9253 |
| logSw: | -2.3085 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.342 |
| InChI Key: | MSXHODLBOPNGSF-MJGOQNOKSA-N |