9-(2,6-difluoro-4-methoxybenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 675551
• Molecular Formular: C20H24F2N2O3
• Molecular Mass: 378.4129664
• Monoisotopic Mass: 378.17549908
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC=C)CC2)c(cc(cc1F)OC)F
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)c2c(F)cc(cc2F)OC)CCC1=O
• InChI: InChI=1S/C20H24F2N2O3/c1-3-8-24-13-20(5-4-17(24)25)6-9-23(10-7-20)19(26)18-15(21)11-14(27-2)12-16(18)22/h3,11-12H,1,4-10,13H2,2H3
• InChIKey: KJTWDMCKRXKJEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,6-difluoro-4-methoxybenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2,6-difluoro-4-methoxybenzoyl)-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-(2,6-difluoro-4-methoxybenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0147638
• LogD (pH = 7.4): 2.014764
• Log P: 2.014764
• Molar Refractivity: 98.1506 cm^3
• Polarizability: 36.721664 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -3.14
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4