2-(2-chloro-6-fluorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 319904
• Molecular Formular: C23H25ClFN3O3
• Molecular Mass: 445.9143032
• Monoisotopic Mass: 445.15684758
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)Cc3c(F)cccc3Cl)CC2)CC1)c1ccncc1
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C23H25ClFN3O3/c24-19-2-1-3-20(25)18(19)14-21(29)27-15-17-4-7-23(31-17)8-12-28(13-9-23)22(30)16-5-10-26-11-6-16/h1-3,5-6,10-11,17H,4,7-9,12-15H2,(H,27,29)
• InChIKey: YFSFMZAAYKCYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(2-chloro-6-fluorophenyl)-N-{[8-(pyridine-4-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: 2-(2-chloro-6-fluorophenyl)-N-[(8-isonicotinoyl-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.297841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0041645
• LogD (pH = 7.4): 2.0069976
• Log P: 2.0070343
• Molar Refractivity: 115.4859 cm^3
• Polarizability: 44.168484 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.96
• LOG S: -6.19
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5