rel-(5aR,8aR)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Chemical Structure Depiction of
rel-(5aR,8aR)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
rel-(5aR,8aR)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one
Compound characteristics
| Compound ID: | SB66-0033 |
| Compound Name: | rel-(5aR,8aR)-7-[4-(1,3-benzothiazol-2-yl)butanoyl]octahydropyrrolo[3,4-b]azepin-2(1H)-one |
| Molecular Weight: | 357.47 |
| Molecular Formula: | C19 H23 N3 O2 S |
| Smiles: | C(CC(N1C[C@H]2CCCC(N[C@H]2C1)=O)=O)Cc1nc2ccccc2s1 |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.0331 |
| logD: | 2.0331 |
| logSw: | -2.3524 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 52.57 |
| InChI Key: | WALBZLUWGBJOBD-DZGCQCFKSA-N |