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

• ChemBase ID: 193039
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ncccc1C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ncccc1C
• InChI: InChI=1S/C17H22N2O2/c1-11-6-5-9-18-13(11)19-14(21)17-8-7-16(4,12(20)10-17)15(17,2)3/h5-6,9H,7-8,10H2,1-4H3,(H,18,19,21)
• InChIKey: DTSUIFDTPSXOAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248949
• PubChem CID: 2928316

CALCULATED PROPERTIES

• Acid pKa: 12.019538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3240888
• LogD (pH = 7.4): 3.3686216
• Log P: 3.3692336
• Molar Refractivity: 82.1594 cm^3
• Polarizability: 31.26811 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds