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

• ChemBase ID: 400115
• Molecular Formular: C16H19F2NO4
• Molecular Mass: 327.3231664
• Monoisotopic Mass: 327.12821453
• SMILES: N1(C(=O)c2c(c(ccc2F)OC)F)C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: COc1ccc(c(c1F)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)F
• InChI: InChI=1S/C16H19F2NO4/c1-23-13-3-2-10(17)14(15(13)18)16(22)19-6-8-4-11(20)12(21)5-9(8)7-19/h2-3,8-9,11-12,20-21H,4-7H2,1H3/t8-,9+,11+,12-
• InChIKey: RMWWGGUWMKQISJ-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49850324
• LogD (pH = 7.4): 0.49850312
• Log P: 0.49850327
• Molar Refractivity: 78.7408 cm^3
• Polarizability: 29.74909 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: -0.59
• LOG S: -1.08
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 2