(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dimethylbenzoate

• ChemBase ID: 130045
• Molecular Formular: C17H23NO2
• Molecular Mass: 273.37002
• Monoisotopic Mass: 273.17287898
• SMILES: CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1cc(C)cc(C)c1
• Canonical SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H23NO2/c1-11-6-12(2)8-13(7-11)17(19)20-16-9-14-4-5-15(10-16)18(14)3/h6-8,14-16H,4-5,9-10H2,1-3H3/t14-,15+,16+
• InChIKey: HDDNYFLPWFSBLN-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dimethylbenzoate
• IUPAC Traditional name: tropanserin
• Synonyms: Tropanserin

Database IDs

• CAS Number: 85181-40-4
• PubChem SID: 162224330
• PubChem CID: 68600
• Chemspider ID: 19969918
• Wikipedia Title: Tropanserin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2121109
• LogD (pH = 7.4): 1.603676
• Log P: 3.5557034
• Molar Refractivity: 80.4982 cm^3
• Polarizability: 31.238028 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true