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

• ChemBase ID: 193287
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C16H27N3O2/c1-14(2)15(3)5-6-16(14,11-12(15)20)13(21)17-19-9-7-18(4)8-10-19/h5-11H2,1-4H3,(H,17,21)
• InChIKey: JHRSBSSDRZZTTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249197
• PubChem CID: 3517832

CALCULATED PROPERTIES

• Acid pKa: 12.471881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24200518
• LogD (pH = 7.4): 0.8800889
• Log P: 0.95419675
• Molar Refractivity: 81.65 cm^3
• Polarizability: 32.25077 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds