9-(aminomethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium-9-olate hydrobromide

• ChemBase ID: 111235
• Molecular Formular: C17H23BrN2O5
• Molecular Mass: 415.27892
• Monoisotopic Mass: 414.07903385
• SMILES: Br.NC[N+]1([O-])C2CC(CC1C1OC21)OC(=O)C(CO)c1ccccc1
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2([O-])CN)O3.Br
• InChI: InChI=1S/C17H22N2O5.BrH/c18-9-19(22)13-6-11(7-14(19)16-15(13)24-16)23-17(21)12(8-20)10-4-2-1-3-5-10;/h1-5,11-16,20H,6-9,18H2;1H
• InChIKey: PSJVNCWNRRPBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(aminomethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium-9-olate hydrobromide
• IUPAC Traditional name: 9-(aminomethyl)-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-3-oxa-9-azatricyclo[3.3.1.0^{2,4}]nonan-9-ium-9-olate hydrobromide
• Synonyms: SCOPOLAMINE AMINOXIDE HYDROBROMIDE

Database IDs

• PubChem SID: 162106477
• PubChem CID: 44135704

CALCULATED PROPERTIES

• Acid pKa: 13.806402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8202345
• LogD (pH = 7.4): -0.95329016
• Log P: -0.9163058
• Molar Refractivity: 84.5255 cm^3
• Polarizability: 33.72254 Å^3
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true