(4aS,8aS)-2-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 403771
• Molecular Formular: C14H18F3N3O
• Molecular Mass: 301.3074296
• Monoisotopic Mass: 301.14019687
• SMILES: N1(c2cc(C(F)(F)F)ccn2)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: O[C@@]12CCNC[C@H]2CN(CC1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N3O/c15-14(16,17)10-1-4-19-12(7-10)20-6-3-13(21)2-5-18-8-11(13)9-20/h1,4,7,11,18,21H,2-3,5-6,8-9H2/t11-,13-/m0/s1
• InChIKey: CVDGDOLKMPBQLY-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[4-(trifluoromethyl)pyridin-2-yl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[4-(trifluoromethyl)pyridin-2-yl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[4-(trifluoromethyl)pyridin-2-yl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.737126
• LogD (pH = 7.4): -1.0607085
• Log P: 1.0956091
• Molar Refractivity: 73.5436 cm^3
• Polarizability: 27.126581 Å^3
• Polar Surface Area: 48.39 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: -1.86
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2