(3S,6S)-3,6-bis(propan-2-yl)piperazine-2,5-dione

• ChemBase ID: 183023
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1C(=O)[C@@H](NC(=O)[C@@H]1C(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1NC(=O)[C@@H](NC1=O)C(C)C)C
• InChI: InChI=1S/C10H18N2O2/c1-5(2)7-9(13)12-8(6(3)4)10(14)11-7/h5-8H,1-4H3,(H,11,14)(H,12,13)/t7-,8-/m0/s1
• InChIKey: QGMAWEIDGADSAC-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-3,6-bis(propan-2-yl)piperazine-2,5-dione
• IUPAC Traditional name: (3S,6S)-3,6-diisopropylpiperazine-2,5-dione

Database IDs

• PubChem SID: 164238933
• PubChem CID: 7075896

CALCULATED PROPERTIES

• Acid pKa: 11.240991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.70195174
• LogD (pH = 7.4): 0.70189697
• Log P: 0.70195246
• Molar Refractivity: 52.586 cm^3
• Polarizability: 20.859549 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds