3,3,3-trifluoro-1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one

• ChemBase ID: 692720
• Molecular Formular: C18H22F4N2O
• Molecular Mass: 358.3736928
• Monoisotopic Mass: 358.16682621
• SMILES: N1(C(=O)CC(F)(F)F)CC2(CN(Cc3ccc(F)cc3)CCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)CC(F)(F)F
• InChI: InChI=1S/C18H22F4N2O/c19-15-4-2-14(3-5-15)11-23-8-1-6-17(12-23)7-9-24(13-17)16(25)10-18(20,21)22/h2-5H,1,6-13H2
• InChIKey: NDDBLPNEMRZYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• IUPAC Traditional name: 3,3,3-trifluoro-1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}propan-1-one
• Synonyms: 7-(4-fluorobenzyl)-2-(3,3,3-trifluoropropanoyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.866423
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.22502252
• LogD (pH = 7.4): 1.9985843
• Log P: 2.896984
• Molar Refractivity: 87.4293 cm^3
• Polarizability: 32.673866 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.22
• LOG S: -3.38
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3