rel-(8aR,12aS)-1-(methoxyacetyl)-4-(3-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Chemical Structure Depiction of
rel-(8aR,12aS)-1-(methoxyacetyl)-4-(3-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
rel-(8aR,12aS)-1-(methoxyacetyl)-4-(3-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one
Compound characteristics
| Compound ID: | SB83-0663 |
| Compound Name: | rel-(8aR,12aS)-1-(methoxyacetyl)-4-(3-methylthiophene-2-carbonyl)dodecahydro-1,4,7-benzotriazecin-8(1H)-one |
| Molecular Weight: | 407.53 |
| Molecular Formula: | C20 H29 N3 O4 S |
| Smiles: | Cc1ccsc1C(N1CCNC([C@H]2CCCC[C@H]2N(CC1)C(COC)=O)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 1.0909 |
| logD: | 1.0909 |
| logSw: | -2.3161 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 67.151 |
| InChI Key: | MUXPQRVFMMXJQG-HOTGVXAUSA-N |