(3aR,5S,6S,7aS)-5,6-dihydroxy-N-[3-(trifluoromethyl)phenyl]-octahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 328150
• Molecular Formular: C16H19F3N2O3
• Molecular Mass: 344.3288696
• Monoisotopic Mass: 344.13477714
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)ccc2)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)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)11-2-1-3-12(6-11)20-15(24)21-7-9-4-13(22)14(23)5-10(9)8-21/h1-3,6,9-10,13-14,22-23H,4-5,7-8H2,(H,20,24)/t9-,10+,13-,14-/m0/s1
• InChIKey: GDDQQYLSPYTLQG-DJBIQUGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[3-(trifluoromethyl)phenyl]-octahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,5S,6S,7aS)-5,6-dihydroxy-N-[3-(trifluoromethyl)phenyl]-octahydroisoindole-2-carboxamide
• Synonyms: (3aR*,5S*,6S*,7aS*)-5,6-dihydroxy-N-[3-(trifluoromethyl)phenyl]octahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09353
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3021437
• LogD (pH = 7.4): 1.3021429
• Log P: 1.3021437
• Molar Refractivity: 82.2798 cm^3
• Polarizability: 30.254223 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.38
• LOG S: -2.89
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2