8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 314099
• Molecular Formular: C16H20F2N2O2
• Molecular Mass: 310.3390064
• Monoisotopic Mass: 310.14928433
• SMILES: c1(c(c(ccc1OC)F)F)CN1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: COc1ccc(c(c1CN1CCC2(CC1)CNC(=O)C2)F)F
• InChI: InChI=1S/C16H20F2N2O2/c1-22-13-3-2-12(17)15(18)11(13)9-20-6-4-16(5-7-20)8-14(21)19-10-16/h2-3H,4-10H2,1H3,(H,19,21)
• InChIKey: ISUKQZFWUFCPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[(2,3-difluoro-6-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(2,3-difluoro-6-methoxybenzyl)-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.762212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3568769
• LogD (pH = 7.4): 1.0787456
• Log P: 1.2586738
• Molar Refractivity: 79.1611 cm^3
• Polarizability: 30.100483 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3