7-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 324738
• Molecular Formular: C21H26F2N4O
• Molecular Mass: 388.4541464
• Monoisotopic Mass: 388.20746791
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H26F2N4O/c1-2-26-12-9-24-18(26)14-25-11-8-21(15-25)7-4-10-27(20(21)28)13-16-5-3-6-17(22)19(16)23/h3,5-6,9,12H,2,4,7-8,10-11,13-15H2,1H3
• InChIKey: FMAUNKWPOZLQNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(2,3-difluorobenzyl)-2-[(1-ethyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.030637586
• LogD (pH = 7.4): 1.7040566
• Log P: 2.4116092
• Molar Refractivity: 104.1861 cm^3
• Polarizability: 39.38415 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.22
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4