(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-3-yl)methanol
PubChem CID: 45358146
Connections displayed (default: 10).
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| Compound Synonyms | AKOS015965148, AC-30189 |
|---|---|
| Topological Polar Surface Area | 45.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-3-yl)methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SWUJZPBOVFEUQT-GEQWREAYSA-N |
| Fcsp3 | 0.45 |
| Logs | -2.767 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.694 |
| Compound Name | (S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-3-yl)methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 324.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.184 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7101621333333332 |
| Inchi | InChI=1S/C20H24N2O2/c1-3-13-12-22-7-6-14(13)10-19(22)20(23)16-8-15-9-17(24-2)4-5-18(15)21-11-16/h3-5,8-9,11,13-14,19-20,23H,1,6-7,10,12H2,2H3/t13-,14?,19-,20-/m0/s1 |
| Smiles | COC1=CC2=CC(=CN=C2C=C1)[C@@H]([C@@H]3CC4CCN3C[C@@H]4C=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinchona Succirubra (Plant) Rel Props:Source_db:cmaup_ingredients