3-(4-chlorophenyl)-3-hydroxy-1-methyl-2-oxa-5$l^{5}-azaspiro[4.5]decan-5-ylium bromide

• ChemBase ID: 84075
• Molecular Formular: C15H21BrClNO2
• Molecular Mass: 362.68974
• Monoisotopic Mass: 361.0444186
• SMILES: [N+]12(CC(c3ccc(cc3)Cl)(OC1C)O)CCCCC2.[Br-]
• Canonical SMILES: CC1OC(C[N+]21CCCCC2)(O)c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C15H21ClNO2.BrH/c1-12-17(9-3-2-4-10-17)11-15(18,19-12)13-5-7-14(16)8-6-13;/h5-8,12,18H,2-4,9-11H2,1H3;1H/q+1;/p-1
• InChIKey: KYANGISMIIEWMF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-3-hydroxy-1-methyl-2-oxa-5$l^{5}-azaspiro[4.5]decan-5-ylium bromide
• IUPAC Traditional name: 3-(4-chlorophenyl)-3-hydroxy-1-methyl-2-oxa-5$l^{5}-azaspiro[4.5]decan-5-ylium bromide
• Synonyms: 3-(4-chlorophenyl)-3-hydroxy-1-methyl-2-oxa-5-azoniaspiro[4.5]decane bromide

Database IDs

• MDL Number: MFCD00204875
• PubChem SID: 162071191
• PubChem CID: 2781403

CALCULATED PROPERTIES

• Acid pKa: 9.528994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80129606
• LogD (pH = 7.4): -0.74513644
• Log P: -0.8020668
• Molar Refractivity: 87.3249 cm^3
• Polarizability: 30.078382 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true