(4aS,8aS)-2-(3-fluoropyridin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 827068
• Molecular Formular: C13H18FN3O
• Molecular Mass: 251.2999232
• Monoisotopic Mass: 251.14339043
• SMILES: N1(c2ncccc2F)C[C@H]2[C@@](CC1)(CCNC2)O
• Canonical SMILES: Fc1cccnc1N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C13H18FN3O/c14-11-2-1-5-16-12(11)17-7-4-13(18)3-6-15-8-10(13)9-17/h1-2,5,10,15,18H,3-4,6-9H2/t10-,13-/m0/s1
• InChIKey: ABPOSXDTDHJDDG-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(3-fluoropyridin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(3-fluoropyridin-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(3-fluoropyridin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3896675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8380394
• LogD (pH = 7.4): -1.7751011
• Log P: 0.36046252
• Molar Refractivity: 67.7863 cm^3
• Polarizability: 25.678133 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -0.67
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 1