6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(pyridin-2-yl)bicyclo[2.1.1]hexane-1-carboxamide

• ChemBase ID: 80345
• Molecular Formular: C15H17Br3N2O
• Molecular Mass: 481.02028
• Monoisotopic Mass: 477.88909917
• SMILES: N(c1ncccc1)C(=O)C12C(C)(C)C(C1Br)(C(Br)Br)CC2
• Canonical SMILES: O=C(C12CCC(C1Br)(C2(C)C)C(Br)Br)Nc1ccccn1
• InChI: InChI=1S/C15H17Br3N2O/c1-13(2)14(11(17)18)6-7-15(13,10(14)16)12(21)20-9-5-3-4-8-19-9/h3-5,8,10-11H,6-7H2,1-2H3,(H,19,20,21)
• InChIKey: AYSYGAXXLZIKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(pyridin-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
• IUPAC Traditional name: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-(pyridin-2-yl)bicyclo[2.1.1]hexane-1-carboxamide
• Synonyms: 6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-pyridin-2-ylbicyclo[2.1.1]hexane-1-carboxamide

Database IDs

• MDL Number: MFCD00840538
• PubChem SID: 162067465
• PubChem CID: 2776024

CALCULATED PROPERTIES

• Acid pKa: 11.954885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.036937
• LogD (pH = 7.4): 4.0509443
• Log P: 4.0511384
• Molar Refractivity: 94.733 cm^3
• Polarizability: 36.13185 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true