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

• ChemBase ID: 483203
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[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)c1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C16H18FN3O3/c17-10-1-2-11-12(5-10)19-15(18-11)16(23)20-6-8-3-13(21)14(22)4-9(8)7-20/h1-2,5,8-9,13-14,21-22H,3-4,6-7H2,(H,18,19)/t8-,9+,13+,14-
• InChIKey: UNPPJAVZPADTFA-LPQAMYBRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.394015
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17656922
• LogD (pH = 7.4): 0.14069484
• Log P: 0.17727566
• Molar Refractivity: 80.4489 cm^3
• Polarizability: 31.719624 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.12
• LOG S: -2.74
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 1