(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

• ChemBase ID: 306463
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: [C@@]123C(=CC(=O)O3)C=C[C@@H](N3[C@@H]1CCCC3)C2
• Canonical SMILES: O=C1C=C2[C@@]3(O1)C[C@@H](C=C2)N1[C@@H]3CCCC1
• InChI: InChI=1S/C13H15NO2/c15-12-7-9-4-5-10-8-13(9,16-12)11-3-1-2-6-14(10)11/h4-5,7,10-11H,1-3,6,8H2/t10-,11-,13+/m1/s1
• InChIKey: SWZMSZQQJRKFBP-WZRBSPASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0^1,^1^1.0^2,^7]pentadeca-9,11-dien-13-one
• IUPAC Traditional name: (-)-securinine
• Synonyms: rac-(1S,2R,8S)-14-oxa-7-azatetracyclo[6.6.1.0~1,11~.0~2,7~]pentadeca-9,11-dien-13-one

Database IDs

• CAS Number: 5588-52-3
• MDL Number: MFCD03225476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9773666
• LogD (pH = 7.4): -0.68543625
• Log P: 1.4055138
• Molar Refractivity: 61.3191 cm^3
• Polarizability: 23.567463 Å^3
• Polar Surface Area: 29.54 Å^2