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

• ChemBase ID: 693431
• Molecular Formular: C16H19ClF3NO2
• Molecular Mass: 349.7757696
• Monoisotopic Mass: 349.10564119
• SMILES: N1(Cc2c(C(F)(F)F)ccc(c2)Cl)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)Cc1cc(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C16H19ClF3NO2/c17-12-1-2-13(16(18,19)20)11(3-12)8-21-6-9-4-14(22)15(23)5-10(9)7-21/h1-3,9-10,14-15,22-23H,4-8H2/t9-,10+,14+,15-
• InChIKey: UROGPCSZTYOROS-FHYCKABGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[5-chloro-2-(trifluoromethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[5-chloro-2-(trifluoromethyl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[5-chloro-2-(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): -0.1527526
• LogD (pH = 7.4): 1.6213381
• Log P: 2.4960682
• Molar Refractivity: 82.2942 cm^3
• Polarizability: 31.243807 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: 1.89
• LOG S: -2.36
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3