8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 837308
• Molecular Formular: C18H18F3N3O
• Molecular Mass: 349.3502296
• Monoisotopic Mass: 349.14019687
• SMILES: c1(C(F)(F)F)c2c(c(N3CCC4(CC(=O)NC4)CC3)ccn2)ccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O/c19-18(20,21)13-3-1-2-12-14(4-7-22-16(12)13)24-8-5-17(6-9-24)10-15(25)23-11-17/h1-4,7H,5-6,8-11H2,(H,23,25)
• InChIKey: PFZVBRONWPPKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[8-(trifluoromethyl)quinolin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.314739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3820298
• LogD (pH = 7.4): 2.268828
• Log P: 2.3330915
• Molar Refractivity: 88.046 cm^3
• Polarizability: 33.556374 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.96
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 1