N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide

• ChemBase ID: 478920
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: C(=O)(N1CC2(OCC1)CNCCOC2)Nc1cc(ccc1C)F
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCOC2(C1)CNCCOC2)C
• InChI: InChI=1S/C16H22FN3O3/c1-12-2-3-13(17)8-14(12)19-15(21)20-5-7-23-16(10-20)9-18-4-6-22-11-16/h2-3,8,18H,4-7,9-11H2,1H3,(H,19,21)
• InChIKey: JHTUKBSMYFNHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide
• IUPAC Traditional name: N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide
• Synonyms: N-(5-fluoro-2-methylphenyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.956447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8617709
• LogD (pH = 7.4): -0.37063354
• Log P: 1.1630176
• Molar Refractivity: 85.0819 cm^3
• Polarizability: 32.18423 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.37
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 1