(3aR,8aS)-8a-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2H,3H,3aH,8H,8aH-furo[2,3-b]indol-3a-ol

• ChemBase ID: 306374
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1ccc2c(c1)[C@]1([C@@](N2)(OCC1)[C@H]1N2C[C@@H]([C@H](C1)CC2)C=C)O
• Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@]12OCC[C@@]2(O)c2c(N1)cccc2
• InChI: InChI=1S/C19H24N2O2/c1-2-13-12-21-9-7-14(13)11-17(21)19-18(22,8-10-23-19)15-5-3-4-6-16(15)20-19/h2-6,13-14,17,20,22H,1,7-12H2/t13-,14-,17-,18+,19-/m0/s1
• InChIKey: ALNKTVLUDWIWIH-HLQCWHFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aS)-8a-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2H,3H,3aH,8H,8aH-furo[2,3-b]indol-3a-ol
• IUPAC Traditional name: (3aR,8aS)-8a-[(1S,2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2H,3H,8H-furo[2,3-b]indol-3a-ol
• Synonyms: Quinamine

Database IDs

• CAS Number: 464-85-7

CALCULATED PROPERTIES

• Acid pKa: 10.675587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9220668
• LogD (pH = 7.4): 0.76639473
• Log P: 2.0056918
• Molar Refractivity: 91.2086 cm^3
• Polarizability: 35.082542 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder