8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

• ChemBase ID: 166042
• Molecular Formular: C23H27NO
• Molecular Mass: 333.46658
• Monoisotopic Mass: 333.20926449
• SMILES: C12CCC(N1C)CC(C2)OC1c2c(CCc3c1cccc3)cccc2
• Canonical SMILES: CN1C2CCC1CC(C2)OC1c2ccccc2CCc2c1cccc2
• InChI: InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3
• InChIKey: ZWPODSUQWXAZNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 8-methyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-3-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane; 3α-[(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-1αH,5αH-tropane; Dibenzheptropine; Deptropine

Database IDs

• CAS Number: 604-51-3
• PubChem SID: 162260175
• PubChem CID: 16576

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3548615
• LogD (pH = 7.4): 2.6128013
• Log P: 4.7485175
• Molar Refractivity: 102.5206 cm^3
• Polarizability: 40.097805 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D288360

Antihistaminic.

REFERENCES

• Hurley, J., et al.: J. Neurochem., 72, 413 (1999)
• Miyazawa, A., et al.: Nature, 423, 949 (1999)