(1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium
PubChem CID: 44409168
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| Compound Synonyms | CHEMBL203844 |
|---|---|
| Topological Polar Surface Area | 31.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C15H23NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HISDAJRMKAJROU-UNVGTVGXSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,4S,7S,9aS)-4-(furan-3-yl)-1,7-dimethyl-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 249.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 249.173 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 249.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.371450355555556 |
| Inchi | InChI=1S/C15H23NO2/c1-11-3-5-14-12(2)4-6-15(16(14,17)9-11)13-7-8-18-10-13/h7-8,10-12,14-15H,3-6,9H2,1-2H3/t11-,12+,14-,15-,16?/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H](CC[C@H]([N+]2(C1)[O-])C3=COC=C3)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuphar Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nuphar Pumilum (Plant) Rel Props:Source_db:cmaup_ingredients