rel-(9aR,13aS)-9-oxo-N-(2-phenylethyl)dodecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-carboxamide
Chemical Structure Depiction of
rel-(9aR,13aS)-9-oxo-N-(2-phenylethyl)dodecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-carboxamide
rel-(9aR,13aS)-9-oxo-N-(2-phenylethyl)dodecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-carboxamide
Compound characteristics
| Compound ID: | S797-0221 |
| Compound Name: | rel-(9aR,13aS)-9-oxo-N-(2-phenylethyl)dodecahydro-5,1,8-benzoxadiazacycloundecine-1(2H)-carboxamide |
| Molecular Weight: | 373.49 |
| Molecular Formula: | C21 H31 N3 O3 |
| Smiles: | C1CC[C@H]2C(NCCOCCCN(C(NCCc3ccccc3)=O)[C@H]2C1)=O |
| Stereo: | RACEMIC MIXTURE (RELATIVE) |
| logP: | 2.088 |
| logD: | 2.088 |
| logSw: | -2.7534 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 59.401 |
| InChI Key: | BMCSMWPQLRYLAF-MOPGFXCFSA-N |