8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane

• ChemBase ID: 515129
• Molecular Formular: C16H23F3N4
• Molecular Mass: 328.3758296
• Monoisotopic Mass: 328.18748142
• SMILES: n1c(c(c(nc1C(F)(F)F)C)C)N1CCC2(CN(CC2)C)CC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4/c1-11-12(2)20-14(16(17,18)19)21-13(11)23-8-5-15(6-9-23)4-7-22(3)10-15/h4-10H2,1-3H3
• InChIKey: LQNWGFCMTWQSAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane
• Synonyms: 8-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-2-methyl-2,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.05229827
• LogD (pH = 7.4): 1.3391763
• Log P: 3.5774271
• Molar Refractivity: 85.6673 cm^3
• Polarizability: 30.925571 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -3.26
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1