(2S,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID: 10106172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 15.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C16H30N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXFURELRXGRSMC-YHUYYLMFSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.026 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.75 |
| Compound Name | (2S,4R,9aS)-2-methyl-4-[[(2S)-piperidin-2-yl]methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.241 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 250.42 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3774659999999996 |
| Inchi | InChI=1S/C16H30N2/c1-13-10-15-7-3-5-9-18(15)16(11-13)12-14-6-2-4-8-17-14/h13-17H,2-12H2,1H3/t13-,14-,15-,16+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2CCCCN2[C@H](C1)C[C@@H]3CCCCN3 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gunnera Perpensa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients