(1R,3R,5S)-3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide

• ChemBase ID: 312948
• Molecular Formular: C17H24BrNO3
• Molecular Mass: 370.28136
• Monoisotopic Mass: 369.09395563
• SMILES: [Br-].[C@@H]12CC[C@@H]([N+]1(C)C)C[C@@H](C2)OC(=O)C(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[Br-]
• InChI: InChI=1S/C17H24NO3.BrH/c1-18(2)13-8-9-14(18)11-15(10-13)21-17(20)16(19)12-6-4-3-5-7-12;/h3-7,13-16,19H,8-11H2,1-2H3;1H/q+1;/p-1/t13-,14+,15+,16?
• InChIKey: FUFVKLQESJNNAN-RIMUKSHESA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC Traditional name: (1R,3R,5S)-3-[(2-hydroxy-2-phenylacetyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• Synonyms: Homatropine Methylbromide

Database IDs

• CAS Number: 80-49-9

CALCULATED PROPERTIES

• Acid pKa: 11.990956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5684664
• LogD (pH = 7.4): -2.5682578
• Log P: -2.5684693
• Molar Refractivity: 91.719 cm^3
• Polarizability: 31.969652 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: AChR

Product Information

• Salt Data: Methylbromide