(3aR,5S,6S,7aS)-2-(2,6-difluoro-3-methylbenzoyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 628823
• Molecular Formular: C16H19F2NO3
• Molecular Mass: 311.3237664
• Monoisotopic Mass: 311.13329991
• SMILES: N1(C(=O)c2c(c(ccc2F)C)F)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)c1c(F)ccc(c1F)C
• InChI: InChI=1S/C16H19F2NO3/c1-8-2-3-11(17)14(15(8)18)16(22)19-6-9-4-12(20)13(21)5-10(9)7-19/h2-3,9-10,12-13,20-21H,4-7H2,1H3/t9-,10+,12-,13-/m0/s1
• InChIKey: WMZQLFOYLGRKJQ-LFSVMHDDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1695958
• LogD (pH = 7.4): 1.1695957
• Log P: 1.169596
• Molar Refractivity: 77.3188 cm^3
• Polarizability: 28.935133 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.71
• LOG S: -0.86
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1