4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193326
• Molecular Formular: C19H25NO2
• Molecular Mass: 299.4073
• Monoisotopic Mass: 299.18852905
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCc1ccccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCCc1ccccc1
• InChI: InChI=1S/C19H25NO2/c1-17(2)18(3)10-11-19(17,13-15(18)21)16(22)20-12-9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,22)
• InChIKey: RCLXTSWXPPOGFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-N-(2-phenylethyl)bicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249236
• PubChem CID: 2921580

CALCULATED PROPERTIES

• Acid pKa: 15.8597765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4745903
• LogD (pH = 7.4): 3.4745932
• Log P: 3.4745932
• Molar Refractivity: 86.7708 cm^3
• Polarizability: 34.09249 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds