7-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 725856
• Molecular Formular: C15H18F3N3O
• Molecular Mass: 313.3181296
• Monoisotopic Mass: 313.14019687
• SMILES: C12(C(=O)N(CCC2)C)CN(c2ncc(C(F)(F)F)cc2)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O/c1-20-7-2-5-14(13(20)22)6-8-21(10-14)12-4-3-11(9-19-12)15(16,17)18/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: WKFSSTURGSVKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0981035
• LogD (pH = 7.4): 2.2847924
• Log P: 2.2878323
• Molar Refractivity: 77.2298 cm^3
• Polarizability: 28.051464 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.5
• LOG S: -3.62
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2