N-(3,4-dimethylphenyl)-N'-[2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-5-(pyrrolidine-1-carbonyl)phenyl]thiourea
Chemical Structure Depiction of
N-(3,4-dimethylphenyl)-N'-[2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-5-(pyrrolidine-1-carbonyl)phenyl]thiourea
N-(3,4-dimethylphenyl)-N'-[2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-5-(pyrrolidine-1-carbonyl)phenyl]thiourea
Compound characteristics
| Compound ID: | K786-0430 |
| Compound Name: | N-(3,4-dimethylphenyl)-N'-[2-(8-oxo-1,5,6,8-tetrahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(4H)-yl)-5-(pyrrolidine-1-carbonyl)phenyl]thiourea |
| Molecular Weight: | 541.72 |
| Molecular Formula: | C31 H35 N5 O2 S |
| Smiles: | Cc1ccc(cc1C)NC(Nc1cc(ccc1N1CC2CC(C1)C1=CC=CC(N1C2)=O)C(N1CCCC1)=O)=S |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 5.7617 |
| logD: | 5.7617 |
| logSw: | -5.3587 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 54.228 |
| InChI Key: | VVIHENHOLKMMMG-UHFFFAOYSA-N |