(1R,2R,4S,5S,7R,9S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-(2H3)methyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-9-ium iodide

• ChemBase ID: 172857
• Molecular Formular: C18H24INO4
• Molecular Mass: 445.29193
• Monoisotopic Mass: 445.07500625
• SMILES: [I-].O(C(=O)[C@@H](c1ccccc1)CO)[C@H]1C[C@H]2[C@H]3[C@@H]([C@H]([N@@+]2(C)C)C1)O3
• Canonical SMILES: OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2[C@@H]3[C@H]([C@H](C1)[N+]2(C)C)O3.[I-]
• InChI: InChI=1S/C18H24NO4.HI/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12-,13-,14-,15+,16-,17+;/m1./s1
• InChIKey: PDQPDKTZDLHGAF-RAFJPFSSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S,5S,7R,9S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-(^2H₃)methyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium iodide
• IUPAC Traditional name: (1R,2R,4S,5S,7R,9S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-(^2H₃)methyl-9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-9-ium iodide
• Synonyms: [7(S)-(1α,2β,4β,5α,7β)]-7-(3-Hydroxy-1-oxo-2-phenylpropoxy)-9,9-di(methyl-d3)-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane Iodide; N-Methylscopolammonium-d3 Iodide; Hyoscine Methiodide-d3; Scopolamine-d3 Methiodide; Methscopolamine-d3 Iodide

Database IDs

• PubChem SID: 164228767
• PubChem CID: 71750052

CALCULATED PROPERTIES

• Acid pKa: 15.14574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2673843
• LogD (pH = 7.4): -3.2673843
• Log P: -3.2673843
• Molar Refractivity: 95.6349 cm^3
• Polarizability: 33.79425 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - M260572

A labelled acetylcholine antagonist.