(3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID: 127037987
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| Compound Synonyms | CHEMBL3741355 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H21NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNNOPIIJDXUZST-VSZNYVQBSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.16 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.076 |
| Compound Name | (3S,4R,5S)-3-hydroxy-5-[(R)-methoxy(phenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 311.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.152 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 311.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1967491565217387 |
| Inchi | InChI=1S/C19H21NO3/c1-20-16(18(23-2)14-11-7-4-8-12-14)15(17(21)19(20)22)13-9-5-3-6-10-13/h3-12,15-18,21H,1-2H3/t15-,16+,17+,18-/m1/s1 |
| Smiles | CN1[C@@H]([C@H]([C@@H](C1=O)O)C2=CC=CC=C2)[C@@H](C3=CC=CC=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lansium (Plant) Rel Props:Source_db:cmaup_ingredients