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

• ChemBase ID: 504238
• Molecular Formular: C20H22F2N4O2
• Molecular Mass: 388.4110864
• Monoisotopic Mass: 388.1710824
• SMILES: c1(C(=O)N2CC3(C(=O)N(Cc4c(c(F)ccc4)F)CCC3)CC2)n(ncc1)C
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1ccnn1C)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O2/c1-24-16(6-9-23-24)18(27)26-11-8-20(13-26)7-3-10-25(19(20)28)12-14-4-2-5-15(21)17(14)22/h2,4-6,9H,3,7-8,10-13H2,1H3
• InChIKey: JVCPADZJDVFGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-(1-methyl-1H-pyrazole-5-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-(2-methylpyrazole-3-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-difluorobenzyl)-2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5808704
• LogD (pH = 7.4): 1.5808853
• Log P: 1.5808854
• Molar Refractivity: 111.369 cm^3
• Polarizability: 37.109634 Å^3
• Polar Surface Area: 58.44 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: 1.19
• LOG S: -4.09
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3