(1R,2R,9S,17S)-7,13λ5-diazatetracyclo[7.7.1.02,7.013,17]heptadec-4-ene-6,13-dione

• ChemBase ID: 304108
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: C1CC[N+]2([C@H]3[C@@H]1CN1[C@@H]([C@H]3CCC2)CC=CC1=O)[O-]
• Canonical SMILES: O=C1C=CC[C@H]2N1C[C@@H]1CCC[N+]3([C@@H]1[C@@H]2CCC3)[O-]
• InChI: InChI=1S/C15H22N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h1,7,11-13,15H,2-6,8-10H2/t11-,12+,13+,15-,17?/m0/s1
• InChIKey: QMGGMESMCJCABO-LHDUFFHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9S,17S)-7,13λ^5-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-ene-6,13-dione
• IUPAC Traditional name: (1R,2R,9S,17S)-7,13λ^5-diazatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadec-4-ene-6,13-dione
• Synonyms: Sophocarpine N-oxide. Oxysophocarpine; Sophocarpidine

Database IDs

• CAS Number: 26904-64-3

CALCULATED PROPERTIES

• Acid pKa: 17.755354
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.050687645
• LogD (pH = 7.4): -0.05062518
• Log P: -0.05062438
• Molar Refractivity: 74.5867 cm^3
• Polarizability: 28.078625 Å^3
• Polar Surface Area: 47.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid

Product Information

• Purity: 97.0