2-(2,4-difluorophenoxy)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one

• ChemBase ID: 496280
• Molecular Formular: C16H19F2NO4
• Molecular Mass: 327.3231664
• Monoisotopic Mass: 327.12821453
• SMILES: C12([C@H](C[C@H]1O)O)CCN(C(=O)COc1c(cc(cc1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)F)OCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C16H19F2NO4/c17-10-1-2-12(11(18)7-10)23-9-15(22)19-5-3-16(4-6-19)13(20)8-14(16)21/h1-2,7,13-14,20-21H,3-6,8-9H2/t13-,14+
• InChIKey: KXVBMSBVIXHREE-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenoxy)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethan-1-one
• IUPAC Traditional name: 2-(2,4-difluorophenoxy)-1-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]ethanone
• Synonyms: (1R*,3S*)-7-[(2,4-difluorophenoxy)acetyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.103230216
• LogD (pH = 7.4): 0.10323017
• Log P: 0.103230216
• Molar Refractivity: 77.6061 cm^3
• Polarizability: 29.94689 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: 0.52
• LOG S: -2.03
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3