rel-(8aR,12aS)-1-(methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0644 |
| Compound Name: | rel-(8aR,12aS)-1-(methoxyacetyl)-4-[3-(2-methoxyphenyl)propanoyl]dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 445.56 |
| Molecular Formula: | C24 H35 N3 O5 |
| Smiles: | COCC(N1CCN(CCNC([C@H]2CCCC[C@@H]12)=O)C(CCc1ccccc1OC)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.1647 |
| logD: | 1.1647 |
| logSw: | -2.181 |
| Hydrogen bond acceptors count: | 8 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 73.235 |
| InChI Key: | VIUTZEPMFBXKNV-UXHICEINSA-N |