8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 693346
• Molecular Formular: C16H19F2NO2
• Molecular Mass: 295.3243664
• Monoisotopic Mass: 295.13838529
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CCC1=O)CCCO2)F
• InChI: InChI=1S/C16H19F2NO2/c17-13-2-3-14(18)12(10-13)11-19-8-7-16(5-1-9-21-16)6-4-15(19)20/h2-3,10H,1,4-9,11H2
• InChIKey: KOMFXDGNDXJQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[(2,5-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-(2,5-difluorobenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.056261
• LogD (pH = 7.4): 2.0562613
• Log P: 2.0562613
• Molar Refractivity: 75.2097 cm^3
• Polarizability: 28.589712 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.16
• LOG S: -3.2
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2