(1S,2R,3S,3'S,4S,6R)-3-ethyl-3'-methylspiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2',11-dione
PubChem CID: 12116759
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 507.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R,3S,3'S,4S,6R)-3-ethyl-3'-methylspiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2',11-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C17H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFYZOOYSCQVNBR-KJAWFAQXSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -3.444 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.325 |
| Compound Name | (1S,2R,3S,3'S,4S,6R)-3-ethyl-3'-methylspiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-oxolane]-2',11-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 307.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.178 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 307.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9083180000000004 |
| Inchi | InChI=1S/C17H25NO4/c1-3-11-15-12-6-7-14(19)18(12)8-4-5-13(15)21-17(11)9-10(2)16(20)22-17/h10-13,15H,3-9H2,1-2H3/t10-,11-,12-,13+,15+,17-/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2[C@@H]3CCC(=O)N3CCC[C@H]2O[C@]14C[C@@H](C(=O)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients