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

• ChemBase ID: 741969
• Molecular Formular: C16H20FNO4
• Molecular Mass: 309.3327032
• Monoisotopic Mass: 309.13763635
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)COc1cc(F)ccc1)CC2
• Canonical SMILES: Fc1cccc(c1)OCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H20FNO4/c17-11-2-1-3-12(8-11)22-10-15(21)18-6-4-16(5-7-18)13(19)9-14(16)20/h1-3,8,13-14,19-20H,4-7,9-10H2/t13-,14+
• InChIKey: UXWZINYRNCANBW-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.03947172
• LogD (pH = 7.4): -0.039471764
• Log P: -0.039471716
• Molar Refractivity: 77.3897 cm^3
• Polarizability: 30.166536 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -1.85
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3