2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 408322
• Molecular Formular: C16H20F3N3O
• Molecular Mass: 327.3447096
• Monoisotopic Mass: 327.15584694
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)C)CC2)cccc1C(F)(F)F
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-21-11-15(6-5-14(21)23)7-9-22(10-8-15)13-4-2-3-12(20-13)16(17,18)19/h2-4H,5-11H2,1H3
• InChIKey: DMYSWMMNJWMPBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-methyl-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.605491
• LogD (pH = 7.4): 2.6063066
• Log P: 2.606317
• Molar Refractivity: 81.407 cm^3
• Polarizability: 29.867556 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: 2.86
• LOG S: -4.03
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2