6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 368969
• Molecular Formular: C22H23F3N4O2S
• Molecular Mass: 464.5038296
• Monoisotopic Mass: 464.14938166
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(C(=O)CSc1ncccn1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CSc1ncccn1)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O2S/c23-22(24,25)16-4-1-3-15(11-16)13-28-19(31)17-12-21(17)5-9-29(10-6-21)18(30)14-32-20-26-7-2-8-27-20/h1-4,7-8,11,17H,5-6,9-10,12-14H2,(H,28,31)
• InChIKey: HHFWXDVURWHMLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[2-(pyrimidin-2-ylsulfanyl)acetyl]-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2-pyrimidinylthio)acetyl]-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.745981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3792388
• LogD (pH = 7.4): 2.3793025
• Log P: 2.3793035
• Molar Refractivity: 116.1836 cm^3
• Polarizability: 43.531982 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -5.71
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6