7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 785287
• Molecular Formular: C15H14F4N2O2
• Molecular Mass: 330.2774728
• Monoisotopic Mass: 330.09914058
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1c(cc(C(F)(F)F)cc1)F)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C15H14F4N2O2/c16-11-5-10(15(17,18)19)2-1-9(11)7-21-4-3-14(8-21)6-12(22)20-13(14)23/h1-2,5H,3-4,6-8H2,(H,20,22,23)
• InChIKey: OFZOFNZIVIWBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[2-fluoro-4-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.894071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0070425
• LogD (pH = 7.4): 0.7521002
• Log P: 1.6367841
• Molar Refractivity: 73.9295 cm^3
• Polarizability: 27.414831 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -3.3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3