(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3,4-diol
PubChem CID: 25130789
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| Topological Polar Surface Area | 69.9 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C14H22NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | MJLGOTLLEZHECI-AAVRWANBSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.824 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.603 |
| Compound Name | (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-1,1-dimethylpyrrolidin-1-ium-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 268.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6968488105263155 |
| Inchi | InChI=1S/C14H22NO4/c1-15(2)11(8-16)13(17)14(18)12(15)9-4-6-10(19-3)7-5-9/h4-7,11-14,16-18H,8H2,1-3H3/q+1/t11-,12-,13-,14-/m1/s1 |
| Smiles | C[N+]1([C@@H]([C@H]([C@@H]([C@H]1C2=CC=C(C=C2)OC)O)O)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codonopsis Pilosula (Plant) Rel Props:Source_db:cmaup_ingredients