8-[3-(2,4-difluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 367198
• Molecular Formular: C17H20F2N2O2
• Molecular Mass: 322.3497064
• Monoisotopic Mass: 322.14928433
• SMILES: N1(C(=O)CCc2c(cc(cc2)F)F)CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)CCc1ccc(cc1F)F
• InChI: InChI=1S/C17H20F2N2O2/c18-13-3-1-12(14(19)9-13)2-4-16(23)21-7-5-17(6-8-21)10-15(22)20-11-17/h1,3,9H,2,4-8,10-11H2,(H,20,22)
• InChIKey: RFXVREUFHSVSBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(2,4-difluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[3-(2,4-difluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[3-(2,4-difluorophenyl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.212856
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1976745
• LogD (pH = 7.4): 1.1976748
• Log P: 1.1976748
• Molar Refractivity: 81.6794 cm^3
• Polarizability: 30.971346 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.03
• LOG S: -2.88
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3