3-(2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase ID: 680753
• Molecular Formular: C20H25F2N3O3
• Molecular Mass: 393.4276064
• Monoisotopic Mass: 393.18639812
• SMILES: C1(=O)N(CC(=O)N2CC3(CN(Cc4cc(c(cc4)F)F)CCC3)CC2)CCO1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CN1CCOC1=O
• InChI: InChI=1S/C20H25F2N3O3/c21-16-3-2-15(10-17(16)22)11-23-6-1-4-20(13-23)5-7-25(14-20)18(26)12-24-8-9-28-19(24)27/h2-3,10H,1,4-9,11-14H2
• InChIKey: SWHBNVUPJHSJHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-(2-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-oxoethyl)-1,3-oxazolidin-2-one
• Synonyms: 3-{2-[7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.382406
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5329478
• LogD (pH = 7.4): 1.1367637
• Log P: 1.5408821
• Molar Refractivity: 99.4411 cm^3
• Polarizability: 38.00523 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.51
• LOG S: -1.93
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4