7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 820461
• Molecular Formular: C16H14F4N2O4
• Molecular Mass: 374.2869728
• Monoisotopic Mass: 374.08896982
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1c(OC(C(F)F)(F)F)cccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccccc1OC(C(F)F)(F)F
• InChI: InChI=1S/C16H14F4N2O4/c17-13(18)16(19,20)26-10-4-2-1-3-9(10)12(24)22-6-5-15(8-22)7-11(23)21-14(15)25/h1-4,13H,5-8H2,(H,21,23,25)
• InChIKey: ALXCBKKCZPFUEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.610259
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2978101
• LogD (pH = 7.4): 1.295206
• Log P: 1.2978435
• Molar Refractivity: 79.6572 cm^3
• Polarizability: 29.690845 Å^3
• Polar Surface Area: 75.71 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: 1.16
• LOG S: -2.96
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4