3-(2,4-difluorophenyl)-1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one

• ChemBase ID: 763213
• Molecular Formular: C19H25F2NO3
• Molecular Mass: 353.4035064
• Monoisotopic Mass: 353.18025011
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(C(=O)CCc1c(cc(cc1)F)F)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCc1ccc(cc1F)F)O
• InChI: InChI=1S/C19H25F2NO3/c1-2-25-17-12-16(23)19(17)7-9-22(10-8-19)18(24)6-4-13-3-5-14(20)11-15(13)21/h3,5,11,16-17,23H,2,4,6-10,12H2,1H3/t16-,17+/m1/s1
• InChIKey: GGMBQWBWNCAXOY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-difluorophenyl)-1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• IUPAC Traditional name: 3-(2,4-difluorophenyl)-1-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonan-7-yl]propan-1-one
• Synonyms: (1R*,3S*)-7-[3-(2,4-difluorophenyl)propanoyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.68176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8651694
• LogD (pH = 7.4): 1.8651695
• Log P: 1.8651696
• Molar Refractivity: 90.4667 cm^3
• Polarizability: 34.7416 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -3.83
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5