rel-(5aR,7S,8aR)-4-(oxane-4-carbonyl)-7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,7S,8aR)-4-(oxane-4-carbonyl)-7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
rel-(5aR,7S,8aR)-4-(oxane-4-carbonyl)-7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
Compound characteristics
| Compound ID: | SB46-0201 |
| Compound Name: | rel-(5aR,7S,8aR)-4-(oxane-4-carbonyl)-7-[4-(pyrimidin-2-yl)-1,4-diazepane-1-carbonyl]octahydrocyclopenta[e][1,4]diazepin-2(1H)-one |
| Molecular Weight: | 470.57 |
| Molecular Formula: | C24 H34 N6 O4 |
| Smiles: | C1CN(CCN(C1)c1ncccn1)C([C@H]1C[C@@H]2CN(CC(N[C@@H]2C1)=O)C(C1CCOCC1)=O)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 0.7314 |
| logD: | 0.7313 |
| logSw: | -1.4093 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 89.584 |
| InChI Key: | MPLNGCIRYWBRFU-ZCNNSNEGSA-N |