2-(2-chloro-6-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase ID: 571521
• Molecular Formular: C17H21ClFNO3
• Molecular Mass: 341.8049432
• Monoisotopic Mass: 341.11939944
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H21ClFNO3/c18-13-3-1-4-14(19)12(13)11-16(22)20-8-6-17(7-9-20)15(21)5-2-10-23-17/h1,3-4,15,21H,2,5-11H2
• InChIKey: BVALDJQIFVNMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• Synonyms: 9-[(2-chloro-6-fluorophenyl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6585675
• LogD (pH = 7.4): 1.6585674
• Log P: 1.6585675
• Molar Refractivity: 85.871 cm^3
• Polarizability: 33.272495 Å^3
• Polar Surface Area: 49.77 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: 1.82
• LOG S: -3.25
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2