(3E,8aS)-3-(phenylmethylidene)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 189992
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: C\1(=C/c2ccccc2)/C(=O)N2[C@H](C(=O)N1)CCC2
• Canonical SMILES: O=C1N/C(=C/c2ccccc2)/C(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C14H14N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2,(H,15,17)/b11-9+/t12-/m0/s1
• InChIKey: QNHNSZPWSAZCLD-ZKQHCESOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E,8aS)-3-(phenylmethylidene)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3E,8aS)-3-(phenylmethylidene)-tetrahydro-2H-pyrrolo[1,2-a]piperazine-1,4-dione

Database IDs

• PubChem SID: 164245902
• PubChem CID: 11874102

CALCULATED PROPERTIES

• Acid pKa: 11.776133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.75858194
• LogD (pH = 7.4): 0.7585703
• Log P: 0.7585866
• Molar Refractivity: 68.4714 cm^3
• Polarizability: 25.85089 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds