(1R,2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol
PubChem CID: 45109756
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| Compound Synonyms | NS00094405, 4C2844A4-CF88-44BF-9F5A-02C7B6024EFC |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O[C@H]CCC[C@]N5)[C@@H][C@@H]7O))O))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO4 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXFBVZOJVHCEDO-NSULPUJOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -5.152 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.721 |
| Synonyms | calystegine b3 |
| Esol Class | Highly soluble |
| Functional Groups | CN[C@@](C)(C)O, CO |
| Compound Name | (1R,2R,3R,4S)-8-azabicyclo[3.2.1]octane-1,2,3,4-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 175.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 175.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.6047592000000002 |
| Inchi | InChI=1S/C7H13NO4/c9-4-3-1-2-7(12,8-3)6(11)5(4)10/h3-6,8-12H,1-2H2/t3?,4-,5+,6+,7+/m0/s1 |
| Smiles | C1C[C@]2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all