2-(3-fluorophenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 834427
• Molecular Formular: C18H24FNO4
• Molecular Mass: 337.3858632
• Monoisotopic Mass: 337.16893647
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)COc1cc(F)ccc1)CC2
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)COc1cccc(c1)F)O
• InChI: InChI=1S/C18H24FNO4/c1-17(23-2)11-15(21)18(17)6-8-20(9-7-18)16(22)12-24-14-5-3-4-13(19)10-14/h3-5,10,15,21H,6-9,11-12H2,1-2H3/t15-,17+/m1/s1
• InChIKey: QICYHPVZCVQJFI-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(3-fluorophenoxy)-1-[(1S,3R)-3-hydroxy-1-methoxy-1-methyl-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-[(3-fluorophenoxy)acetyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.659526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88423145
• LogD (pH = 7.4): 0.88423145
• Log P: 0.88423145
• Molar Refractivity: 86.7791 cm^3
• Polarizability: 33.891174 Å^3
• Polar Surface Area: 59.0 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: 1.49
• LOG S: -2.93
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4