(3aR,5R,6S,7aS)-2-[3-(trifluoromethyl)pyridin-2-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 332367
• Molecular Formular: C14H17F3N2O2
• Molecular Mass: 302.2921896
• Monoisotopic Mass: 302.12421245
• SMILES: N1(c2c(C(F)(F)F)cccn2)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)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O2/c15-14(16,17)10-2-1-3-18-13(10)19-6-8-4-11(20)12(21)5-9(8)7-19/h1-3,8-9,11-12,20-21H,4-7H2/t8-,9+,11+,12-
• InChIKey: GNJIYDSUIQVSPO-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1525829
• LogD (pH = 7.4): 1.4303097
• Log P: 1.4354557
• Molar Refractivity: 71.5319 cm^3
• Polarizability: 26.307386 Å^3
• Polar Surface Area: 56.59 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: 1.72
• LOG S: -2.87
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2