4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)propyl]bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 195572
• Molecular Formular: C25H38N2O4
• Molecular Mass: 430.58022
• Monoisotopic Mass: 430.28315771
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCCCNC(=O)C12C(C(C(=O)C1)(CC2)C)(C)C
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCCCNC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C25H38N2O4/c1-20(2)22(5)8-10-24(20,14-16(22)28)18(30)26-12-7-13-27-19(31)25-11-9-23(6,17(29)15-25)21(25,3)4/h7-15H2,1-6H3,(H,26,30)(H,27,31)
• InChIKey: XSGNTEXZMUAUFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)propyl]bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: 4,7,7-trimethyl-3-oxo-N-[3-({4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-1-yl}formamido)propyl]bicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164251482
• PubChem CID: 3469721

CALCULATED PROPERTIES

• Acid pKa: 15.435295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8113413
• LogD (pH = 7.4): 2.8113523
• Log P: 2.8113523
• Molar Refractivity: 117.7028 cm^3
• Polarizability: 46.439365 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds