(1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid

• ChemBase ID: 312764
• Molecular Formular: C22H29NO4S
• Molecular Mass: 403.53496
• Monoisotopic Mass: 403.18172941
• SMILES: C1C[C@@H]2C[C@@H](C[C@H]1N2C)OC(c1ccccc1)c1ccccc1.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO.CH4O3S/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;1-5(2,3)4/h2-11,18-21H,12-15H2,1H3;1H3,(H,2,3,4)/t18-,19+,20+
• InChIKey: CPFJLLXFNPCTDW-BWSPSPBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane; methanesulfonic acid
• IUPAC Traditional name: benzatropina; methanesulfonic acid
• Synonyms: Benztropine mesylate

Database IDs

• CAS Number: 132-17-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79359984
• LogD (pH = 7.4): 2.0576518
• Log P: 4.1854005
• Molar Refractivity: 94.2404 cm^3
• Polarizability: 37.30829 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Histamine Receptor

Product Information

• Salt Data: Mesylate