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

• ChemBase ID: 714557
• Molecular Formular: C17H19FN2O3
• Molecular Mass: 318.3427632
• Monoisotopic Mass: 318.1379707
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)C[C@@H]([C@@H](C3)O)O)c2c([nH]c1)ccc(c2)F
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1c[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C17H19FN2O3/c18-11-1-2-14-12(5-11)13(6-19-14)17(23)20-7-9-3-15(21)16(22)4-10(9)8-20/h1-2,5-6,9-10,15-16,19,21-22H,3-4,7-8H2/t9-,10+,15+,16-
• InChIKey: AGJISWJMCDFERS-RPCZKNTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(5-fluoro-1H-indole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(5-fluoro-1H-indole-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(5-fluoro-1H-indol-3-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.277283
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6122345
• LogD (pH = 7.4): 0.612234
• Log P: 0.6122346
• Molar Refractivity: 83.1477 cm^3
• Polarizability: 32.566116 Å^3
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.41
• LOG S: -2.48
• Polar Surface Area: 76.56 Å^2
• Rotatable Bonds: 1