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

• ChemBase ID: 526384
• Molecular Formular: C16H18F3NO3
• Molecular Mass: 329.3142296
• Monoisotopic Mass: 329.1238781
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)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)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H18F3NO3/c17-16(18,19)12-4-2-1-3-11(12)15(23)20-7-9-5-13(21)14(22)6-10(9)8-20/h1-4,9-10,13-14,21-22H,5-8H2/t9-,10+,13+,14-
• InChIKey: CPGJZZJYHSIYOI-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.248619
• LogD (pH = 7.4): 1.248619
• Log P: 1.2486191
• Molar Refractivity: 77.8185 cm^3
• Polarizability: 28.898428 Å^3
• Polar Surface Area: 60.77 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: 0.5
• LOG S: -2.03
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2