2-(but-3-enoyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 501078
• Molecular Formular: C19H22F2N2O2
• Molecular Mass: 348.3869864
• Monoisotopic Mass: 348.16493439
• SMILES: C12(C(=O)N(Cc3cc(c(cc3)F)F)CCC2)CN(C(=O)CC=C)CC1
• Canonical SMILES: C=CCC(=O)N1CCC2(C1)CCCN(C2=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O2/c1-2-4-17(24)23-10-8-19(13-23)7-3-9-22(18(19)25)12-14-5-6-15(20)16(21)11-14/h2,5-6,11H,1,3-4,7-10,12-13H2
• InChIKey: WFZQTZCIOGEDKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(but-3-enoyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-(but-3-enoyl)-7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-(3-butenoyl)-7-(3,4-difluorobenzyl)-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2199662
• LogD (pH = 7.4): 2.2199664
• Log P: 2.2199664
• Molar Refractivity: 91.1896 cm^3
• Polarizability: 34.370346 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.64
• LOG S: -3.37
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4