(3aR,5R,6S,7aS)-2-{[3-(trifluoromethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 746130
• Molecular Formular: C16H20F3NO2
• Molecular Mass: 315.3307096
• Monoisotopic Mass: 315.14461355
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3NO2/c17-16(18,19)13-3-1-2-10(4-13)7-20-8-11-5-14(21)15(22)6-12(11)9-20/h1-4,11-12,14-15,21-22H,5-9H2/t11-,12+,14+,15-
• InChIKey: SHVSPLFOWPJHPU-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[3-(trifluoromethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[3-(trifluoromethyl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[3-(trifluoromethyl)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8476346
• LogD (pH = 7.4): 0.9226024
• Log P: 1.8920234
• Molar Refractivity: 77.4894 cm^3
• Polarizability: 29.285648 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -1.53
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3