(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

• ChemBase ID: 130426
• Molecular Formular: C23H27NO
• Molecular Mass: 333.46658
• Monoisotopic Mass: 333.20926449
• SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2ccccc12
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](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/t18-,19+,20+
• InChIKey: ZWPODSUQWXAZNC-PMOLBWCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0^3,^8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane
• Synonyms: Deptropine

Database IDs

• CAS Number: 604-51-3
• PubChem SID: 162224705
• PubChem CID: 16576; 203911
• CHEBI ID: 50189
• ATC CODE: R06AX16
• Chemspider ID: 16735768
• KEGG ID: D07404
• Unique Ingredient Identifier: AY31301GKG
• Wikipedia Title: Deptropine

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