7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 848989
• Molecular Formular: C20H21F2N3O3
• Molecular Mass: 389.3958464
• Monoisotopic Mass: 389.15509799
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(c(F)ccc4)F)CCC3)CC2)ncoc1C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ncoc1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H21F2N3O3/c1-13-17(23-12-28-13)18(26)25-9-7-20(11-25)6-3-8-24(19(20)27)10-14-4-2-5-15(21)16(14)22/h2,4-5,12H,3,6-11H2,1H3
• InChIKey: LLOHWHMIWGENGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-difluorobenzyl)-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7603271
• LogD (pH = 7.4): 1.7603273
• Log P: 1.7603273
• Molar Refractivity: 98.0752 cm^3
• Polarizability: 36.34085 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.91
• LOG S: -3.39
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3