9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 733523
• Molecular Formular: C19H27FN4O2
• Molecular Mass: 362.4416832
• Monoisotopic Mass: 362.21180434
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CC)Nc1cc(F)ccc1
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H27FN4O2/c1-3-23-10-9-19(8-7-17(23)25)14-24(12-11-22(19)2)18(26)21-16-6-4-5-15(20)13-16/h4-6,13H,3,7-12,14H2,1-2H3,(H,21,26)
• InChIKey: MHTMGXKBEXANDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: 9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: 9-ethyl-N-(3-fluorophenyl)-1-methyl-10-oxo-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.859269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99059975
• LogD (pH = 7.4): 0.7137455
• Log P: 1.1874295
• Molar Refractivity: 100.017 cm^3
• Polarizability: 37.567764 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: 2.08
• LOG S: -3.62
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 2