(2S)-2-bromo-N-(5-bromopyridin-2-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193357
• Molecular Formular: C16H18Br2N2O2
• Molecular Mass: 430.13432
• Monoisotopic Mass: 427.97350183
• SMILES: C12(C(C(C(=O)[C@H]1Br)(CC2)C)(C)C)C(=O)Nc1ncc(Br)cc1
• Canonical SMILES: Brc1ccc(nc1)NC(=O)C12CCC(C2(C)C)(C(=O)[C@H]1Br)C
• InChI: InChI=1S/C16H18Br2N2O2/c1-14(2)15(3)6-7-16(14,11(18)12(15)21)13(22)20-10-5-4-9(17)8-19-10/h4-5,8,11H,6-7H2,1-3H3,(H,19,20,22)/t11-,15?,16?/m1/s1
• InChIKey: AVBXBGUDQFSJRL-VHWKEVPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-bromo-N-(5-bromopyridin-2-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: (2S)-2-bromo-N-(5-bromopyridin-2-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249267
• PubChem CID: 16398069

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.4492397
• LogD (pH = 7.4): 4.449478
• Log P: 4.4494934
• Molar Refractivity: 92.1137 cm^3
• Polarizability: 35.215603 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.933069
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds