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

• ChemBase ID: 190470
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)CC(=O)N2[C@H]1CCC2
• InChI: InChI=1S/C14H16N2O2/c17-13-10-15(9-11-5-2-1-3-6-11)14(18)12-7-4-8-16(12)13/h1-3,5-6,12H,4,7-10H2/t12-/m0/s1
• InChIKey: NELSGUAWZIBOMG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246380
• PubChem CID: 6953634

CALCULATED PROPERTIES

• Acid pKa: 19.229973
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5790125
• LogD (pH = 7.4): 0.5790125
• Log P: 0.5790125
• Molar Refractivity: 67.2993 cm^3
• Polarizability: 26.022127 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds