(4aS,8aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase ID: 329362
• Molecular Formular: C17H22F3NO2
• Molecular Mass: 329.3572896
• Monoisotopic Mass: 329.16026361
• SMILES: C(Oc1c(CN2C[C@H]3[C@](CC2)(O)CCCC3)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CN1CC[C@@]2([C@H](C1)CCCC2)O)(F)F
• InChI: InChI=1S/C17H22F3NO2/c18-17(19,20)23-15-7-2-1-5-13(15)11-21-10-9-16(22)8-4-3-6-14(16)12-21/h1-2,5,7,14,22H,3-4,6,8-12H2/t14-,16-/m0/s1
• InChIKey: HFMJURSQCFPOLH-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[2-(trifluoromethoxy)phenyl]methyl}-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[2-(trifluoromethoxy)benzyl]octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7020077
• LogD (pH = 7.4): 3.4197054
• Log P: 3.9270792
• Molar Refractivity: 77.7727 cm^3
• Polarizability: 31.17534 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -3.49
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4