(4aS,8aS)-2-[(5-fluoro-2-methylphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase ID: 846725
• Molecular Formular: C17H24FNO
• Molecular Mass: 277.3769632
• Monoisotopic Mass: 277.18419261
• SMILES: N1(Cc2c(ccc(c2)F)C)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: Fc1ccc(c(c1)CN1CC[C@@]2([C@H](C1)CCCC2)O)C
• InChI: InChI=1S/C17H24FNO/c1-13-5-6-16(18)10-14(13)11-19-9-8-17(20)7-3-2-4-15(17)12-19/h5-6,10,15,20H,2-4,7-9,11-12H2,1H3/t15-,17-/m0/s1
• InChIKey: OJAWLYACQSQNLZ-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(5-fluoro-2-methylphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(5-fluoro-2-methylphenyl)methyl]-octahydroisoquinolin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(5-fluoro-2-methylbenzyl)octahydroisoquinolin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.034677934
• LogD (pH = 7.4): 1.6922325
• Log P: 3.1520908
• Molar Refractivity: 79.96 cm^3
• Polarizability: 30.84117 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.96
• LOG S: -2.74
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2