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

• ChemBase ID: 194964
• Molecular Formular: C21H32BrNO3
• Molecular Mass: 426.38768
• Monoisotopic Mass: 425.15655589
• SMILES: [N+]1([C@@H]2C[C@@H](OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)(CCCC)C.[Br-]
• Canonical SMILES: CCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(c1ccccc1)CO.[Br-]
• InChI: InChI=1S/C21H32NO3.BrH/c1-3-4-12-22(2)17-10-11-18(22)14-19(13-17)25-21(24)20(15-23)16-8-6-5-7-9-16;/h5-9,17-20,23H,3-4,10-15H2,1-2H3;1H/q+1;/p-1/t17-,18+,19+,20?,22?
• InChIKey: NKAGAIZZZZWECQ-SGNQAXSQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-8-butyl-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide
• IUPAC Traditional name: (1R,3R,5S)-8-butyl-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

Database IDs

• PubChem SID: 164250874
• PubChem CID: 52993809

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.2671965
• LogD (pH = 7.4): -1.2671964
• Log P: -1.2671965
• Molar Refractivity: 110.6036 cm^3
• Acid pKa: 15.14574
• H Acceptors: 2
• Polarizability: 39.3387 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Rare Derivatives of Natural Compounds