(1R,3S,5S,6R)-8-Methyl-8-azabicyclo(3.2.1)octane-3,6-diol
PubChem CID: 10920768
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| Compound Synonyms | 20698-37-7, (1R,3S,5S,6R)-8-Methyl-8-azabicyclo[3.2.1]octane-3,6-diol, (1R,3S,5S,6R)-8-Methyl-8-azabicyclo(3.2.1)octane-3,6-diol, 3beta,7beta-dihydroxytropane, DTXSID401196767 |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 162.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,3S,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octane-3,6-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C8H15NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWVUOVZJBNQSNS-VGRMVHKJSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.335 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.353 |
| Compound Name | (1R,3S,5S,6R)-8-Methyl-8-azabicyclo(3.2.1)octane-3,6-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 157.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 157.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 157.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6761206 |
| Inchi | InChI=1S/C8H15NO2/c1-9-5-2-6(10)4-7(9)8(11)3-5/h5-8,10-11H,2-4H2,1H3/t5-,6+,7+,8-/m1/s1 |
| Smiles | CN1[C@@H]2C[C@@H](C[C@H]1[C@@H](C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythroxylum Novogranatense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients