N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 671798
• Molecular Formular: C19H26F2N4O2
• Molecular Mass: 380.4321464
• Monoisotopic Mass: 380.20238253
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1c(cc(cc1)F)F
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C19H26F2N4O2/c1-3-24-9-8-19(7-6-17(24)26)13-25(11-10-23(19)2)18(27)22-16-5-4-14(20)12-15(16)21/h4-5,12H,3,6-11,13H2,1-2H3,(H,22,27)
• InChIKey: QMVRZBIBJQCPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-(2,4-difluorophenyl)-9-ethyl-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.518164
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8202358
• LogD (pH = 7.4): 0.8755651
• Log P: 1.3301315
• Molar Refractivity: 100.2334 cm^3
• Polarizability: 37.301067 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.54
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2