1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one

• ChemBase ID: 495030
• Molecular Formular: C16H19ClFNO3
• Molecular Mass: 327.7783632
• Monoisotopic Mass: 327.10374937
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)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)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H19ClFNO3/c17-13-6-12(18)2-1-9(13)5-16(22)19-7-10-3-14(20)15(21)4-11(10)8-19/h1-2,6,10-11,14-15,20-21H,3-5,7-8H2/t10-,11+,14+,15-
• InChIKey: SYERCWXVUNHBNW-AGCIHXOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2-chloro-4-fluorophenyl)acetyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0976826
• LogD (pH = 7.4): 1.0976825
• Log P: 1.0976826
• Molar Refractivity: 80.9174 cm^3
• Polarizability: 31.378567 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: 0.74
• LOG S: -2.22
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 2