9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate

• ChemBase ID: 125870
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: O=C(OC1CC2N(C(C1)C1OC21)C)C(O)(c1ccccc1)CO
• Canonical SMILES: OCC(c1ccccc1)(C(=O)OC1CC2N(C(C1)C1C2O1)C)O
• InChI: InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3
• InChIKey: JEJREKXHLFEVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-oxa-9-azatricyclo[3.3.1.0^2,^4]nonan-7-yl 2,3-dihydroxy-2-phenylpropanoate
• IUPAC Traditional name: anisodine
• Synonyms: Anisodine

Database IDs

• CAS Number: 52646-92-1
• PubChem SID: 162220215
• PubChem CID: 4105431
• Chemspider ID: 9791461
• Wikipedia Title: Anisodine

CALCULATED PROPERTIES

• Acid pKa: 10.963608
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.161239
• LogD (pH = 7.4): 0.17056054
• Log P: 0.30343464
• Molar Refractivity: 80.9673 cm^3
• Polarizability: 32.65876 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true