1,7,7-trimethyl-4-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

• ChemBase ID: 193231
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N1CCCC1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)N1CCCC1
• InChI: InChI=1S/C15H23NO2/c1-13(2)14(3)6-7-15(13,10-11(14)17)12(18)16-8-4-5-9-16/h4-10H2,1-3H3
• InChIKey: DYEOYMXPFGTZNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,7-trimethyl-4-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one
• IUPAC Traditional name: 1,7,7-trimethyl-4-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]heptan-2-one

Database IDs

• PubChem SID: 164249141
• PubChem CID: 2897977

CALCULATED PROPERTIES

• Acid pKa: 18.170225
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.090926
• LogD (pH = 7.4): 2.0909321
• Log P: 2.0909324
• Molar Refractivity: 69.8409 cm^3
• Polarizability: 27.453669 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds