N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 506836
• Molecular Formular: C17H19F4N3O2
• Molecular Mass: 373.3452728
• Monoisotopic Mass: 373.14133974
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)Nc2cc(C(F)(F)F)c(cc2)F)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H19F4N3O2/c1-23-7-2-5-16(14(23)25)6-8-24(10-16)15(26)22-11-3-4-13(18)12(9-11)17(19,20)21/h3-4,9H,2,5-8,10H2,1H3,(H,22,26)
• InChIKey: RJNQGMRYHBASEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-[4-fluoro-3-(trifluoromethyl)phenyl]-7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.453388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.297222
• LogD (pH = 7.4): 2.297222
• Log P: 2.2972221
• Molar Refractivity: 88.1941 cm^3
• Polarizability: 31.831432 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.53
• LOG S: -4.08
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2