(3S,6E)-3-(2-methylpropyl)-6-(naphthalen-1-ylmethylidene)piperazine-2,5-dione

• ChemBase ID: 190358
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: C\1(=C\c2c3c(ccc2)cccc3)/NC(=O)[C@@H](NC1=O)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)/C(=C\c2cccc3c2cccc3)/NC1=O)C
• InChI: InChI=1S/C19H20N2O2/c1-12(2)10-16-18(22)21-17(19(23)20-16)11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12,16H,10H2,1-2H3,(H,20,23)(H,21,22)/b17-11+/t16-/m0/s1
• InChIKey: SLIPOWVNQZLYHO-KTZOAPACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6E)-3-(2-methylpropyl)-6-(naphthalen-1-ylmethylidene)piperazine-2,5-dione
• IUPAC Traditional name: (3S,6E)-3-(2-methylpropyl)-6-(naphthalen-1-ylmethylidene)piperazine-2,5-dione

Database IDs

• PubChem SID: 164246268
• PubChem CID: 7079224

CALCULATED PROPERTIES

• Acid pKa: 11.563402
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.729504
• LogD (pH = 7.4): 2.7294815
• Log P: 2.729508
• Molar Refractivity: 90.9061 cm^3
• Polarizability: 35.948452 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds