(1R,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
PubChem CID: 442956
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| Compound Synonyms | alpha-Isolupanine, (1R,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one, CHEMBL3763416, AKOS032948391 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H24N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JYIJIIVLEOETIQ-ZOBORPQBSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.21 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.808 |
| Compound Name | (1R,2R,9S,10S)-7,15-Diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 248.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3752939999999994 |
| Inchi | InChI=1S/C15H24N2O/c18-15-6-3-5-14-11-8-12(10-17(14)15)13-4-1-2-7-16(13)9-11/h11-14H,1-10H2/t11-,12+,13+,14-/m1/s1 |
| Smiles | C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CCCC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients