(1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one
PubChem CID: 101289683
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2(C1)CC1CCC2CC1 |
| Np Classifier Class | Piperidine alkaloids |
| Deep Smiles | CC=CC=O)O[C@]C6)C[C@H]CC[C@@H]6CN6C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Azaspirodecane derivatives |
| Scaffold Graph Node Level | OC1CCCC2(CC3CCC2CN3)O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 363.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H19NO2 |
| Scaffold Graph Node Bond Level | O=C1C=CCC2(CC3CCC2CN3)O1 |
| Inchi Key | YBQKKTNDAXVYGX-NQBHXWOUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dioscorine |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)OCC1, CN(C)C |
| Compound Name | (1R,4R,5R)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one |
| Exact Mass | 221.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 221.142 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 221.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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/t10-,11-,13-/m1/s1 |
| Smiles | CC1=CC(=O)O[C@]2(C1)C[C@H]3CC[C@@H]2CN3C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Hispida (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172360481; ISBN:9788172361266 - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Pentaphylla (Plant) Rel Props:Reference:ISBN:9788172360481