N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 365762
• Molecular Formular: C16H22FN3O
• Molecular Mass: 291.3637832
• Monoisotopic Mass: 291.17469056
• SMILES: C(=O)(N1CC2(CC1)CNCCC2)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCC2(C1)CCCNC2)C
• InChI: InChI=1S/C16H22FN3O/c1-12-3-4-13(17)9-14(12)19-15(21)20-8-6-16(11-20)5-2-7-18-10-16/h3-4,9,18H,2,5-8,10-11H2,1H3,(H,19,21)
• InChIKey: NEPSNXQPGBNAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: N-(5-fluoro-2-methylphenyl)-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982663
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0787417
• LogD (pH = 7.4): -0.46390873
• Log P: 2.1456206
• Molar Refractivity: 82.1356 cm^3
• Polarizability: 30.733866 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.29
• LOG S: -3.28
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1