2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

• ChemBase ID: 437904
• Molecular Formular: C15H18F3N3O3
• Molecular Mass: 345.3169296
• Monoisotopic Mass: 345.13002611
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)c(C(=O)N)ccc(n1)C(F)(F)F
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1nc(ccc1C(=O)N)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)12-2-1-9(13(19)24)14(20-12)21-5-7-3-10(22)11(23)4-8(7)6-21/h1-2,7-8,10-11,22-23H,3-6H2,(H2,19,24)/t7-,8+,10-,11-/m0/s1
• InChIKey: GTIBNGLTEXHBJL-OEIWMXHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
• Synonyms: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-6-(trifluoromethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.397892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.67190427
• LogD (pH = 7.4): 0.67194587
• Log P: 0.6719463
• Molar Refractivity: 80.2383 cm^3
• Polarizability: 29.276314 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 3