(1R,9aR)-1-(2,6-difluorophenoxymethyl)-octahydro-1H-quinolizine

• ChemBase ID: 858574
• Molecular Formular: C16H21F2NO
• Molecular Mass: 281.3408464
• Monoisotopic Mass: 281.15912074
• SMILES: c1(OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1OC[C@@H]1CCCN2[C@@H]1CCCC2)F
• InChI: InChI=1S/C16H21F2NO/c17-13-6-3-7-14(18)16(13)20-11-12-5-4-10-19-9-2-1-8-15(12)19/h3,6-7,12,15H,1-2,4-5,8-11H2/t12-,15+/m0/s1
• InChIKey: AHTIEDDNYDYTIG-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-(2,6-difluorophenoxymethyl)-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-(2,6-difluorophenoxymethyl)-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-[(2,6-difluorophenoxy)methyl]octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.25263557
• LogD (pH = 7.4): 1.7444292
• Log P: 3.5400753
• Molar Refractivity: 74.9365 cm^3
• Polarizability: 28.8262 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.08
• LOG S: -3.73
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3