1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 481458
• Molecular Formular: C15H20F3N5O
• Molecular Mass: 343.3474096
• Monoisotopic Mass: 343.16199495
• SMILES: c1(N2CC3(N(CC2)C)CCC(=O)NCC3)nc(C(F)(F)F)ccn1
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H20F3N5O/c1-22-8-9-23(10-14(22)4-2-12(24)19-7-5-14)13-20-6-3-11(21-13)15(16,17)18/h3,6H,2,4-5,7-10H2,1H3,(H,19,24)
• InChIKey: SUVQELRBWDTABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3999276
• LogD (pH = 7.4): 0.37423363
• Log P: 1.239745
• Molar Refractivity: 83.4628 cm^3
• Polarizability: 30.581081 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.23
• LOG S: -2.75
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 2