3-[(2S,4R,6R,7R,9S,10S,12R)-4-methyl-11-oxo-1-azatetracyclo[7.3.1.02,7.06,12]tridecan-10-yl]propanamide
PubChem CID: 163024031
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(2S,4R,6R,7R,9S,10S,12R)-4-methyl-11-oxo-1-azatetracyclo[7.3.1.02,7.06,12]tridecan-10-yl]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C16H24N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHBILXQFJTWFOA-PTNXLTBZSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.494 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.885 |
| Compound Name | 3-[(2S,4R,6R,7R,9S,10S,12R)-4-methyl-11-oxo-1-azatetracyclo[7.3.1.02,7.06,12]tridecan-10-yl]propanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.184 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5210559999999997 |
| Inchi | InChI=1S/C16H24N2O2/c1-8-4-12-11-6-9-7-18(13(11)5-8)15(12)16(20)10(9)2-3-14(17)19/h8-13,15H,2-7H2,1H3,(H2,17,19)/t8-,9-,10+,11-,12-,13+,15-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3C[C@@H]4CN([C@H]3C1)[C@H]2C(=O)[C@H]4CCC(=O)N |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Chasmanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gaillardia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients