(3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium bromide

• ChemBase ID: 312951
• Molecular Formular: C26H30BrNO4S2
• Molecular Mass: 564.5547
• Monoisotopic Mass: 563.07996245
• SMILES: C(C(=O)O[C@H]1C[N+]2(CC[C@H]1CC2)CCCOc1ccccc1)(c1sccc1)(c1sccc1)O.[Br-]
• Canonical SMILES: O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CC[C@H]1CC2.[Br-]
• InChI: InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-10-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20-,22-,27?;/m0./s1
• InChIKey: XLAKJQPTOJHYDR-GGTNNSKGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
• IUPAC Traditional name: (3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium bromide
• Synonyms: Aclidinium Bromide

Database IDs

• CAS Number: 320345-99-1

CALCULATED PROPERTIES

• Acid pKa: 10.349194
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4466423
• LogD (pH = 7.4): 0.45568904
• Log P: 0.44652563
• Molar Refractivity: 141.3325 cm^3
• Polarizability: 51.00043 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: AChR

Product Information

• Salt Data: Free Base