rel-(6aR,13aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4,6,7,8,9,10,12,13,13a-decahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1(6aH)-carbothioamide
Chemical Structure Depiction of
rel-(6aR,13aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4,6,7,8,9,10,12,13,13a-decahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1(6aH)-carbothioamide
rel-(6aR,13aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4,6,7,8,9,10,12,13,13a-decahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1(6aH)-carbothioamide
Compound characteristics
| Compound ID: | 8018-0645 |
| Compound Name: | rel-(6aR,13aS)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4,6,7,8,9,10,12,13,13a-decahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1(6aH)-carbothioamide |
| Molecular Weight: | 425.59 |
| Molecular Formula: | C24 H31 N3 O2 S |
| Smiles: | [H][C@@]12C(CCCN2C(Nc2ccc3c(c2)OCCO3)=S)=C[C@@H]2C[C@@H]1CN1CCCC[C@@]12[H] |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.7212 |
| logD: | 1.8339 |
| logSw: | -3.2448 |
| Hydrogen bond acceptors count: | 5 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 29.0059 |
| InChI Key: | ROXRXPHYGPLRPK-JGQIHZOTSA-N |