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

• ChemBase ID: 219266
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1CCC2)Cc1ccccc1
• Canonical SMILES: O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C14H16N2O2/c17-13-12-7-4-8-16(12)14(18)11(15-13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H,15,17)/t11-,12-/m0/s1
• InChIKey: QZBUWPVZSXDWSB-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,8aS)-3-benzyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,8aS)-3-benzyl-hexahydropyrrolo[1,2-a]piperazine-1,4-dione

Database IDs

• PubChem SID: 164275176
• PubChem CID: 443440

CALCULATED PROPERTIES

• Acid pKa: 11.2809305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85595334
• LogD (pH = 7.4): 0.8559033
• Log P: 0.85595393
• Molar Refractivity: 66.9029 cm^3
• Polarizability: 26.024057 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds