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

• ChemBase ID: 193209
• Molecular Formular: C16H19BrN2O2
• Molecular Mass: 351.23826
• Monoisotopic Mass: 350.06298986
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ncc(Br)cc1
• Canonical SMILES: Brc1ccc(nc1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C16H19BrN2O2/c1-14(2)15(3)6-7-16(14,8-11(15)20)13(21)19-12-5-4-10(17)9-18-12/h4-5,9H,6-8H2,1-3H3,(H,18,19,21)
• InChIKey: WTCQLVSOOGGDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249119
• PubChem CID: 2920242

CALCULATED PROPERTIES

• Acid pKa: 11.95246
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6243103
• LogD (pH = 7.4): 3.62455
• Log P: 3.624565
• Molar Refractivity: 84.741 cm^3
• Polarizability: 32.3219 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds