2-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane

• ChemBase ID: 651062
• Molecular Formular: C14H18F3N3
• Molecular Mass: 285.3080296
• Monoisotopic Mass: 285.14528225
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC2(CC1)CCNCC2
• Canonical SMILES: FC(c1ccnc(c1)N1CCC2(C1)CCNCC2)(F)F
• InChI: InChI=1S/C14H18F3N3/c15-14(16,17)11-1-5-19-12(9-11)20-8-4-13(10-20)2-6-18-7-3-13/h1,5,9,18H,2-4,6-8,10H2
• InChIKey: CRAGXTPOIPAHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 2-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane
• Synonyms: 2-[4-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5370263
• LogD (pH = 7.4): -0.4313336
• Log P: 2.3447502
• Molar Refractivity: 72.2578 cm^3
• Polarizability: 26.432747 Å^3
• Polar Surface Area: 28.16 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: 2.66
• LOG S: -2.54
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 1