2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-fluorobenzonitrile

• ChemBase ID: 851333
• Molecular Formular: C17H21FN2O
• Molecular Mass: 288.3598432
• Monoisotopic Mass: 288.16379152
• SMILES: c1(C#N)c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1F
• Canonical SMILES: N#Cc1c(OC[C@@H]2CCCN3[C@@H]2CCCC3)cccc1F
• InChI: InChI=1S/C17H21FN2O/c18-15-6-3-8-17(14(15)11-19)21-12-13-5-4-10-20-9-2-1-7-16(13)20/h3,6,8,13,16H,1-2,4-5,7,9-10,12H2/t13-,16+/m0/s1
• InChIKey: HYQUERPOZUUPEA-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-fluorobenzonitrile
• IUPAC Traditional name: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-fluorobenzonitrile
• Synonyms: 2-fluoro-6-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.0853788
• LogD (pH = 7.4): 1.3162339
• Log P: 3.2534695
• Molar Refractivity: 80.4417 cm^3
• Polarizability: 30.97658 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.43
• LOG S: -3.49
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 3