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

• ChemBase ID: 441961
• Molecular Formular: C16H20FNO4
• Molecular Mass: 309.3327032
• Monoisotopic Mass: 309.13763635
• SMILES: N1(C(=O)c2c(c(F)ccc2)OC)C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O
• Canonical SMILES: COc1c(F)cccc1C(=O)N1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H20FNO4/c1-22-15-11(3-2-4-12(15)17)16(21)18-7-9-5-13(19)14(20)6-10(9)8-18/h2-4,9-10,13-14,19-20H,5-8H2,1H3/t9-,10+,13-,14-/m0/s1
• InChIKey: JDJXOGCWKHIRQW-DJBIQUGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35580122
• LogD (pH = 7.4): 0.3558012
• Log P: 0.3558013
• Molar Refractivity: 78.5244 cm^3
• Polarizability: 29.962322 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -1.47
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2