3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-6-(trifluoromethyl)pyridin-2-ol

• ChemBase ID: 373324
• Molecular Formular: C16H20F3N3O3
• Molecular Mass: 359.3435096
• Monoisotopic Mass: 359.14567618
• SMILES: c1(C(=O)N2C[C@@]3([C@@H](CC2)NCCC3)CO)c(nc(C(F)(F)F)cc1)O
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(nc1O)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O3/c17-16(18,19)12-3-2-10(13(24)21-12)14(25)22-7-4-11-15(8-22,9-23)5-1-6-20-11/h2-3,11,20,23H,1,4-9H2,(H,21,24)/t11-,15-/m1/s1
• InChIKey: JTSBVVDJNLINGR-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4aS,8aR)-4a-(hydroxymethyl)-decahydro-1,6-naphthyridine-6-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• IUPAC Traditional name: 3-[(4aS,8aR)-4a-(hydroxymethyl)-octahydro-1,6-naphthyridine-6-carbonyl]-6-(trifluoromethyl)pyridin-2-ol
• Synonyms: 3-{[(4aS*,8aR*)-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-6(2H)-yl]carbonyl}-6-(trifluoromethyl)-2-pyridinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.395841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.6298525
• LogD (pH = 7.4): -0.6672263
• Log P: 0.9511286
• Molar Refractivity: 84.2288 cm^3
• Polarizability: 31.41581 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.67
• LOG S: -2.39
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 2