 |
| Ligand Name:
[(1R,5S)-8-PHENETHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE |
| HET ID: V37 |
PubChem:
53245679
|
| DrugBank: - |
ChEMBL: CHEMBL1947053 |
| Canonical SMILES: O=C(c1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)N2CCc1ccccc1 |
| Standard InChI: InChI=1S/C22H25NO2/c24-22(18-9-5-2-6-10-18)25-21-15-19-11-12-20(16-21)23(19)14-13-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t19-,20+,21+ |
| Molecular Formula: C22H25NO2 |
Mol. Weight: 335.4394 |
Heavy Atoms: 25 |
| Charge: 0 |
Is Chiral: True |
logP: 4.0194 |
| HBD: 0 |
HBA: 3 |
TPSA: 29.54 |
| #Bonds: 31 |
#Rotatable Bonds: 6 |
Shape Complexity: 0.4090909 |
| Stereocomplexity: 0.13636364 |
Ligand Type: Small Molecule |