8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 843642
• Molecular Formular: C16H20F2N2O
• Molecular Mass: 294.3396064
• Monoisotopic Mass: 294.15436971
• SMILES: c1(c(c(c(cc1)C)F)F)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)Cc1ccc(c(c1F)F)C
• InChI: InChI=1S/C16H20F2N2O/c1-11-2-3-12(15(18)14(11)17)9-20-6-4-16(5-7-20)8-13(21)19-10-16/h2-3H,4-10H2,1H3,(H,19,21)
• InChIKey: ONBVMVGURGYSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2,3-difluoro-4-methylphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2,3-difluoro-4-methylbenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.038093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.11753024
• LogD (pH = 7.4): 1.5422413
• Log P: 1.9297664
• Molar Refractivity: 77.7391 cm^3
• Polarizability: 29.306768 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.14
• LOG S: -2.32
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2