1-[(4aR,8aR)-7-[(3,4-difluorophenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 492646
• Molecular Formular: C18H24F2N2O3
• Molecular Mass: 354.3915664
• Monoisotopic Mass: 354.17549908
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cc(c(cc1)F)F)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C18H24F2N2O3/c1-25-12-17(23)22-7-5-18(24)4-6-21(10-14(18)11-22)9-13-2-3-15(19)16(20)8-13/h2-3,8,14,24H,4-7,9-12H2,1H3/t14-,18-/m1/s1
• InChIKey: SGJUTDGXRDAINN-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-7-[(3,4-difluorophenyl)methyl]-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-7-[(3,4-difluorophenyl)methyl]-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(3,4-difluorobenzyl)-7-(methoxyacetyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4698511
• LogD (pH = 7.4): 0.10958366
• Log P: 0.395553
• Molar Refractivity: 89.9795 cm^3
• Polarizability: 34.440784 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: 0.47
• LOG S: -2.19
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4