1-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 594827
• Molecular Formular: C16H20F3N3O2
• Molecular Mass: 343.3441096
• Monoisotopic Mass: 343.15076156
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1CC2(CC1)CNCCC2
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)12-2-3-13(23)22(8-12)9-14(24)21-7-5-15(11-21)4-1-6-20-10-15/h2-3,8,20H,1,4-7,9-11H2
• InChIKey: BBTXWMRRKFKMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(2-{2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-5-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[2-(2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0929108
• LogD (pH = 7.4): -2.4781172
• Log P: 0.13145353
• Molar Refractivity: 83.3436 cm^3
• Polarizability: 30.82955 Å^3
• Polar Surface Area: 52.65 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: 1.39
• LOG S: -2.89
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 2