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

• ChemBase ID: 183653
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: N1C(=O)[C@@H](NC(=O)[C@@H]1C(CC)C)C(CC)C
• Canonical SMILES: CCC([C@@H]1NC(=O)[C@@H](NC1=O)C(CC)C)C
• InChI: InChI=1S/C12H22N2O2/c1-5-7(3)9-11(15)14-10(8(4)6-2)12(16)13-9/h7-10H,5-6H2,1-4H3,(H,13,16)(H,14,15)/t7?,8?,9-,10-/m0/s1
• InChIKey: ZRLVJNQOEORYIS-QLEHZGMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S)-3,6-bis(butan-2-yl)piperazine-2,5-dione
• IUPAC Traditional name: (3S,6S)-3,6-bis(sec-butyl)piperazine-2,5-dione

Database IDs

• PubChem SID: 164239563
• PubChem CID: 16395765

CALCULATED PROPERTIES

• Acid pKa: 11.346137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5910892
• LogD (pH = 7.4): 1.5910462
• Log P: 1.5910897
• Molar Refractivity: 61.788 cm^3
• Polarizability: 24.530186 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