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

• ChemBase ID: 405520
• Molecular Formular: C17H19F4NO4
• Molecular Mass: 377.3306728
• Monoisotopic Mass: 377.12502097
• SMILES: N1(C(=O)c2c(OC(C(F)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)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C17H19F4NO4/c18-16(19)17(20,21)26-14-4-2-1-3-11(14)15(25)22-7-9-5-12(23)13(24)6-10(9)8-22/h1-4,9-10,12-13,16,23-24H,5-8H2/t9-,10+,12-,13-/m0/s1
• InChIKey: HHRZHRXNGKVHNB-LFSVMHDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897194
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5275737
• LogD (pH = 7.4): 1.5275737
• Log P: 1.5275738
• Molar Refractivity: 83.4335 cm^3
• Polarizability: 31.352482 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.07
• LOG S: -2.87
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4