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

• ChemBase ID: 193157
• Molecular Formular: C19H33NO2
• Molecular Mass: 307.47082
• Monoisotopic Mass: 307.2511293
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)N(CC(C)C)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C12CCC(C2(C)C)(C(=O)C1)C)CC(C)C)C
• InChI: InChI=1S/C19H33NO2/c1-13(2)11-20(12-14(3)4)16(22)19-9-8-18(7,15(21)10-19)17(19,5)6/h13-14H,8-12H2,1-7H3
• InChIKey: HNHQJGPQHLCTSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249067
• PubChem CID: 2927570

CALCULATED PROPERTIES

• Acid pKa: 18.089935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.173646
• LogD (pH = 7.4): 4.17374
• Log P: 4.1737413
• Molar Refractivity: 89.7883 cm^3
• Polarizability: 35.546387 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds