rel-(8aR,12aS)-1-(methoxyacetyl)-4-(6-methoxypyridine-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methoxyacetyl)-4-(6-methoxypyridine-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methoxyacetyl)-4-(6-methoxypyridine-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0641 |
| Compound Name: | rel-(8aR,12aS)-1-(methoxyacetyl)-4-(6-methoxypyridine-3-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 418.49 |
| Molecular Formula: | C21 H30 N4 O5 |
| Smiles: | COCC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(c1ccc(nc1)OC)=O)=O |
| Stereo: | RELATIVE |
| logP: | 0.052 |
| logD: | 0.052 |
| logSw: | -1.7831 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 82.714 |
| InChI Key: | JHQUHVNFVLAVTF-SJORKVTESA-N |