(3S,6S)-3-Benzyl-6-methylpiperazine-2,5-dione
PubChem CID: 13783108
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| Compound Synonyms | Cyclo(L-Phe-L-Ala), (3S,6S)-3-Benzyl-6-methylpiperazine-2,5-dione, 15180-22-0, (2S,5S)-2-Benzyl-5-methylpiperazine-3,6-dione, CHEMBL4444214, cyclo-(l-alanyl-l-phenylalanyl), SCHEMBL25311053, CHEBI:220036 |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 285.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,6S)-3-benzyl-6-methylpiperazine-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C12H14N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNXWPOWVDIUTPS-WPRPVWTQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.719 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.131 |
| Compound Name | (3S,6S)-3-Benzyl-6-methylpiperazine-2,5-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 218.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.106 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 218.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4285872 |
| Inchi | InChI=1S/C12H14N2O2/c1-8-11(15)14-10(12(16)13-8)7-9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,16)(H,14,15)/t8-,10-/m0/s1 |
| Smiles | C[C@H]1C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients