(3R,6R)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione
PubChem CID: 92449222
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| Topological Polar Surface Area | 87.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,6R)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C16H22N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NDEDJEICWCDGNY-HZPDHXFCSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.364 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.842 |
| Compound Name | (3R,6R)-3-benzyl-3-hydroxy-6-methoxy-6-(2-methylpropyl)piperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.158 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.909062581818182 |
| Inchi | InChI=1S/C16H22N2O4/c1-11(2)9-16(22-3)14(20)17-15(21,13(19)18-16)10-12-7-5-4-6-8-12/h4-8,11,21H,9-10H2,1-3H3,(H,17,20)(H,18,19)/t15-,16-/m1/s1 |
| Smiles | CC(C)C[C@]1(C(=O)N[C@](C(=O)N1)(CC2=CC=CC=C2)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Sieboldii (Plant) Rel Props:Source_db:cmaup_ingredients