8-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 477405
• Molecular Formular: C17H20F2N2O3
• Molecular Mass: 338.3491064
• Monoisotopic Mass: 338.14419895
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H20F2N2O3/c1-20-14(22)9-12(16(23)24)17(20)5-7-21(8-6-17)10-11-3-2-4-13(18)15(11)19/h2-4,12H,5-10H2,1H3,(H,23,24)
• InChIKey: AJNYTDMTSJOZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(2,3-difluorophenyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(2,3-difluorobenzyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.646705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.706143
• LogD (pH = 7.4): -1.9502941
• Log P: -1.7131283
• Molar Refractivity: 83.6266 cm^3
• Polarizability: 31.842932 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.33
• LOG S: -2.8
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3