6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione

• ChemBase ID: 253782
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: N1(C(=O)C2C(C1=O)NCCC2)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2C1NCCC2
• InChI: InChI=1S/C14H16N2O2/c17-13-11-7-4-8-15-12(11)14(18)16(13)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,15H,4,7-9H2
• InChIKey: RRBLNPCNHNHAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione
• IUPAC Traditional name: 6-benzyl-hexahydropyrrolo[3,4-b]pyridine-5,7-dione
• Synonyms: 6-benzyl-octahydro-1H-pyrrolo[3,4-b]pyridine-5,7-dione

Database IDs

• MDL Number: MFCD06795495
• PubChem SID: 164309692
• PubChem CID: 9899604

CALCULATED PROPERTIES

• Acid pKa: 16.548656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6960078
• LogD (pH = 7.4): -0.010417439
• Log P: 1.0792398
• Molar Refractivity: 67.0049 cm^3
• Polarizability: 26.408249 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.992

Product Information

• Purity: 95%