(3aS,4S,9bS)-4-(furan-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

• ChemBase ID: 199922
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: N1[C@@H]([C@H]2[C@@H](c3c1cccc3)OCC2)c1occc1
• Canonical SMILES: c1coc(c1)[C@H]1Nc2ccccc2[C@@H]2[C@H]1CCO2
• InChI: InChI=1S/C15H15NO2/c1-2-5-12-10(4-1)15-11(7-9-18-15)14(16-12)13-6-3-8-17-13/h1-6,8,11,14-16H,7,9H2/t11-,14-,15+/m0/s1
• InChIKey: ZQRYWYRQXPVNFH-TUKIKUTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4S,9bS)-4-(furan-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline
• IUPAC Traditional name: (3aS,4S,9bS)-4-(furan-2-yl)-2H,3H,3aH,4H,5H,9bH-furo[3,2-c]quinoline

Database IDs

• PubChem SID: 164255832
• PubChem CID: 6544291

CALCULATED PROPERTIES

• Acid pKa: 16.332619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1201673
• LogD (pH = 7.4): 2.1202786
• Log P: 2.12028
• Molar Refractivity: 69.744 cm^3
• Polarizability: 26.357964 Å^3
• Polar Surface Area: 34.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds