9-methyl-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 165285
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: C12C3C(C(N1C)CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O)C3
• Canonical SMILES: CN1C2CC(CC1C1C2C1)OC(=O)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C23H25NO3/c1-24-20-12-17(13-21(24)19-14-18(19)20)27-22(25)23(26,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-21,26H,12-14H2,1H3
• InChIKey: HSDBULQDKRYING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: 9-methyl-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2-hydroxy-2,2-diphenylacetate
• Synonyms: Cyclopropyltropine Benzilate; α-Hydroxy-α-phenyl-benzeneacetic Acid (1α,2β,4β,5α,7β)-9-Methyl-9-azatricyclo[3.3.1.02,4]non-7-yl Ester; Cyclopropanotropine Benzylate; Cyclopropyltropine Benzylate

Database IDs

• CAS Number: 575463-96-6
• PubChem SID: 162259418
• PubChem CID: 12068822

CALCULATED PROPERTIES

• Acid pKa: 11.057943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26111782
• LogD (pH = 7.4): 1.1414416
• Log P: 2.953831
• Molar Refractivity: 103.1237 cm^3
• Polarizability: 40.8928 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C988860

Cyclopropanotropine Benzylate is a cyclopropanetroponal ester for use as an anticholinergic agent.