(1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one
PubChem CID: 267893
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| Compound Synonyms | Dioscorea dumetorum, alkaloids, NIOSH/JG5786800, 2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one, JG57868000, (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one, NSC107662, 4',5-dimethylspiro[5-azabicyclo[2.2.2]octane-2,2'-pyran]-6'(3'h)-one, CHEMBL2010034, DTXSID90871887, WLN: T66 A B AN DXTJ A1 D-& CT6VOX DHJ E1, 2,4'-Dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one, 9CI, Spiro[2-azabicyclo[2.2.2]octane-5, 2,4'-dimethyl-, [1R-(1.alpha.,4.alpha.,5.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| Prediction Hob | 1.0 |
| Class | Azaspirodecane derivatives |
| Xlogp | 1.5 |
| Superclass | Organoheterocyclic compounds |
| Molecular Formula | C13H19NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBQKKTNDAXVYGX-UHFFFAOYSA-N |
| Fcsp3 | 0.7692307692307693 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 2,4'-Dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-[2H]pyran]-6'(3'H)-one, 9ci |
| Compound Name | (1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.1318599999999996 |
| Inchi | InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3 |
| Smiles | CC1=CC(=O)OC2(C1)CC3CCC2CN3C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Azaspirodecane derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients