(1R,2S,6R,7S)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

• ChemBase ID: 287791
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: O=C1NC(=O)[C@@H]2[C@H]3C[C@H](CC3)[C@H]12
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1[C@@H]1CC[C@H]2C1
• InChI: InChI=1S/C9H11NO2/c11-8-6-4-1-2-5(3-4)7(6)9(12)10-8/h4-7H,1-3H2,(H,10,11,12)/t4-,5+,6+,7-
• InChIKey: RIVOBMOBWMOLDJ-RNGGSSJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-3,5-dione
• IUPAC Traditional name: (1R,2S,6R,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-3,5-dione
• Synonyms: (3aR,4S,7R,7aS)-Hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione

Database IDs

• CAS Number: 14805-29-9
• MDL Number: MFCD12964181
• PubChem SID: 180673322
• PubChem CID: 10749555

CALCULATED PROPERTIES

• Acid pKa: 10.41833
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18365087
• LogD (pH = 7.4): 0.18324465
• Log P: 0.18365605
• Molar Refractivity: 41.5242 cm^3
• Polarizability: 16.443655 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%