(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

• ChemBase ID: 191706
• Molecular Formular: C22H26ClNO3
• Molecular Mass: 387.89974
• Monoisotopic Mass: 387.16012138
• SMILES: C(=O)(C(c1ccccc1)(c1ccccc1)O)OC1C[C@H]2N([C@@H](C1)CC2)C.Cl
• Canonical SMILES: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O.Cl
• InChI: InChI=1S/C22H25NO3.ClH/c1-23-18-12-13-19(23)15-20(14-18)26-21(24)22(25,16-8-4-2-5-9-16)17-10-6-3-7-11-17;/h2-11,18-20,25H,12-15H2,1H3;1H/t18-,19+,20?
• InChIKey: KBGDDPWSFYFMKX-IIPFOPBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride
• IUPAC Traditional name: (1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2,2-diphenylacetate hydrochloride

Database IDs

• PubChem SID: 164247616
• PubChem CID: 3084624

CALCULATED PROPERTIES

• Acid pKa: 11.058811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.095747255
• LogD (pH = 7.4): 1.2785552
• Log P: 3.124127
• Molar Refractivity: 100.5837 cm^3
• Polarizability: 39.78129 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds