(1S,8R)-1-hydroxy-3,13-diazatricyclo[11.3.1.03,8]heptadecane-4,9,17-trione
PubChem CID: 102580790
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| Compound Synonyms | CHEMBL4214836 |
|---|---|
| Topological Polar Surface Area | 77.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 478.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8R)-1-hydroxy-3,13-diazatricyclo[11.3.1.03,8]heptadecane-4,9,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C15H22N2O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ADJVGFOQJKJKES-ABAIWWIYSA-N |
| Fcsp3 | 0.8 |
| Logs | -1.45 |
| Rotatable Bond Count | 0.0 |
| Logd | -1.31 |
| Compound Name | (1S,8R)-1-hydroxy-3,13-diazatricyclo[11.3.1.03,8]heptadecane-4,9,17-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.158 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 294.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2113761999999997 |
| Inchi | InChI=1S/C15H22N2O4/c18-12-5-2-8-16-9-3-7-15(21,14(16)20)10-17-11(12)4-1-6-13(17)19/h11,21H,1-10H2/t11-,15+/m1/s1 |
| Smiles | C1C[C@@H]2C(=O)CCCN3CCC[C@@](C3=O)(CN2C(=O)C1)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients