N-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(4-methoxyphenyl)propanamide
Chemical Structure Depiction of
N-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(4-methoxyphenyl)propanamide
N-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(4-methoxyphenyl)propanamide
Compound characteristics
| Compound ID: | S740-0174 |
| Compound Name: | N-[(8S,9aS)-2-cyclopropyl-1,3,3-trioxooctahydro-1H-3lambda~6~-pyrrolo[2,1-d][1,2,5]thiadiazepin-8-yl]-3-(4-methoxyphenyl)propanamide |
| Molecular Weight: | 421.51 |
| Molecular Formula: | C20 H27 N3 O5 S |
| Smiles: | COc1ccc(CCC(N[C@H]2C[C@H]3C(N(C4CC4)S(CCN3C2)(=O)=O)=O)=O)cc1 |
| Stereo: | ABSOLUTE |
| logP: | 0.7634 |
| logD: | 0.7625 |
| logSw: | -2.2853 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 80.241 |
| InChI Key: | PNFABBKJPHQYLI-CRAIPNDOSA-N |