rel-(8aR,12aS)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0693 |
| Compound Name: | rel-(8aR,12aS)-4-(2,6-dimethoxypyridine-3-carbonyl)-1-(methoxyacetyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 448.52 |
| Molecular Formula: | C22 H32 N4 O6 |
| Smiles: | COCC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1ccc(nc1OC)OC)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.874 |
| logD: | 0.874 |
| logSw: | -2.2424 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 90.494 |
| InChI Key: | UGSBUZHRNWLBNQ-WBVHZDCISA-N |