(3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione

• ChemBase ID: 183928
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: N1C(=O)[C@@H](NC(=O)[C@@H]1CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@@H](NC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C15H20N2O2/c1-10(2)8-12-14(18)17-13(15(19)16-12)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,16,19)(H,17,18)/t12-,13-/m0/s1
• InChIKey: QPDMOMIYLJMOQJ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione
• IUPAC Traditional name: (3S,6S)-3-benzyl-6-(2-methylpropyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164239838
• PubChem CID: 7076347

CALCULATED PROPERTIES

• Acid pKa: 11.195066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8373977
• LogD (pH = 7.4): 1.8373369
• Log P: 1.8373985
• Molar Refractivity: 72.8874 cm^3
• Polarizability: 28.588692 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds