8-[(3,4,5-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 694089
• Molecular Formular: C16H18F3NO2
• Molecular Mass: 313.3148296
• Monoisotopic Mass: 313.12896348
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: O=C1CCC2(CCN1Cc1cc(F)c(c(c1)F)F)CCCO2
• InChI: InChI=1S/C16H18F3NO2/c17-12-8-11(9-13(18)15(12)19)10-20-6-5-16(3-1-7-22-16)4-2-14(20)21/h8-9H,1-7,10H2
• InChIKey: OJUMMRZOVLOQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,4,5-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-[(3,4,5-trifluorophenyl)methyl]-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-(3,4,5-trifluorobenzyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1989632
• LogD (pH = 7.4): 2.1989632
• Log P: 2.1989632
• Molar Refractivity: 75.4261 cm^3
• Polarizability: 28.369347 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: 2.01
• LOG S: -3.2
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2