N-(2,4-difluorophenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase ID: 428688
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)Nc2ccc(cc2F)F)CCC1=O
• InChI: InChI=1S/C18H23F2N3O2/c1-2-22-12-18(6-5-16(22)24)7-9-23(10-8-18)17(25)21-15-4-3-13(19)11-14(15)20/h3-4,11H,2,5-10,12H2,1H3,(H,21,25)
• InChIKey: DBJUYTOUVZCEKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide
• Synonyms: N-(2,4-difluorophenyl)-2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.52995
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8515174
• LogD (pH = 7.4): 1.8514874
• Log P: 1.8515179
• Molar Refractivity: 91.7346 cm^3
• Polarizability: 33.946777 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: 1.79
• LOG S: -3.29
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2