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

• ChemBase ID: 189779
• Molecular Formular: C18H26INO3
• Molecular Mass: 431.30841
• Monoisotopic Mass: 431.0957417
• SMILES: [N+]1([C@@H]2CC(OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)(C)C.[I-]
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C18H26NO3.HI/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17?
• InChIKey: CVWRJQHABQDGRP-ZNHDNBJUSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245689
• PubChem CID: 23624041

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5910957
• LogD (pH = 7.4): -2.5910954
• Log P: -2.5910957
• Molar Refractivity: 96.73 cm^3
• Polarizability: 33.813774 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds