N-{[8-(3,4-difluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase ID: 357255
• Molecular Formular: C23H30F2N2O3
• Molecular Mass: 420.4927064
• Monoisotopic Mass: 420.22244927
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C23H30F2N2O3/c24-19-7-6-17(14-20(19)25)22(29)27-12-10-23(11-13-27)9-8-18(30-23)15-26-21(28)16-4-2-1-3-5-16/h6-7,14,16,18H,1-5,8-13,15H2,(H,26,28)
• InChIKey: CMJGNFLMWZJDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(3,4-difluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC Traditional name: N-{[8-(3,4-difluorobenzoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• Synonyms: N-{[8-(3,4-difluorobenzoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417303
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.042526
• LogD (pH = 7.4): 3.0425265
• Log P: 3.0425265
• Molar Refractivity: 109.5347 cm^3
• Polarizability: 41.75124 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -6.62
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4