(3aR,5R,6S,7aS)-2-[8-(trifluoromethyl)quinolin-4-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 538367
• Molecular Formular: C18H19F3N2O2
• Molecular Mass: 352.3508696
• Monoisotopic Mass: 352.13986252
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c19-18(20,21)13-3-1-2-12-14(4-5-22-17(12)13)23-8-10-6-15(24)16(25)7-11(10)9-23/h1-5,10-11,15-16,24-25H,6-9H2/t10-,11+,15+,16-
• InChIKey: FUZJDUHFZBEQGN-NUMJRFHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[8-(trifluoromethyl)quinolin-4-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[8-(trifluoromethyl)quinolin-4-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[8-(trifluoromethyl)-4-quinolinyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897202
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2678386
• LogD (pH = 7.4): 2.1526945
• Log P: 2.2163253
• Molar Refractivity: 87.2966 cm^3
• Polarizability: 33.60744 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.25
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2