1-[(4aR,8aR)-7-{[4-(difluoromethoxy)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase ID: 531134
• Molecular Formular: C18H24F2N2O3
• Molecular Mass: 354.3915664
• Monoisotopic Mass: 354.17549908
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1ccc(OC(F)F)cc1)O
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)F
• InChI: InChI=1S/C18H24F2N2O3/c1-13(23)22-9-7-18(24)6-8-21(11-15(18)12-22)10-14-2-4-16(5-3-14)25-17(19)20/h2-5,15,17,24H,6-12H2,1H3/t15-,18-/m1/s1
• InChIKey: QZBKFPAVDBHCDM-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-7-{[4-(difluoromethoxy)phenyl]methyl}-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-7-{[4-(difluoromethoxy)phenyl]methyl}-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• Synonyms: (4aR*,8aR*)-2-acetyl-7-[4-(difluoromethoxy)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.620952
• LogD (pH = 7.4): 0.15269564
• Log P: 1.0533576
• Molar Refractivity: 89.5654 cm^3
• Polarizability: 34.49165 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.39
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4