1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

• ChemBase ID: 545929
• Molecular Formular: C15H22F3N5
• Molecular Mass: 329.3638896
• Monoisotopic Mass: 329.18273039
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)c1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C15H22F3N5/c1-21-9-10-22(2)14(11-21)4-7-23(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,4-5,7-11H2,1-2H3
• InChIKey: ZASOJCRIAPQVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
• IUPAC Traditional name: 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane
• Synonyms: 1,4-dimethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6475285
• LogD (pH = 7.4): -0.027523953
• Log P: 1.8979585
• Molar Refractivity: 84.0894 cm^3
• Polarizability: 30.77684 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.06
• LOG S: -2.35
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 1