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

• ChemBase ID: 187129
• Molecular Formular: C19H28ClNO3
• Molecular Mass: 353.88352
• Monoisotopic Mass: 353.17577144
• SMILES: [N+]1([C@H]2CC(OC(=O)C(c3ccccc3)CO)C[C@@H]1CC2)(CC)C.[Cl-]
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)CC.[Cl-]
• InChI: InChI=1S/C19H28NO3.ClH/c1-3-20(2)15-9-10-16(20)12-17(11-15)23-19(22)18(13-21)14-7-5-4-6-8-14;/h4-8,15-18,21H,3,9-13H2,1-2H3;1H/q+1;/p-1/t15-,16+,17?,18?,20?
• InChIKey: UHIPRPWQJAOLBT-ICBVBSLASA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243039
• PubChem CID: 52993505

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2342877
• LogD (pH = 7.4): -2.2342875
• Log P: -2.2342877
• Molar Refractivity: 101.4786 cm^3
• Polarizability: 35.654915 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Description: Diastereomers & Conform.
• Classification: Rare Derivatives of Natural Compounds