7-[(3,4-difluorophenyl)methyl]-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 461627
• Molecular Formular: C20H26F2N4
• Molecular Mass: 360.4440464
• Monoisotopic Mass: 360.21255329
• SMILES: n1c([nH]cc1C)CN1CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N4/c1-15-10-23-19(24-15)12-26-8-6-20(14-26)5-2-7-25(13-20)11-16-3-4-17(21)18(22)9-16/h3-4,9-10H,2,5-8,11-14H2,1H3,(H,23,24)
• InChIKey: QWQBNDNHDTWRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3,4-difluorophenyl)methyl]-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[(3,4-difluorophenyl)methyl]-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-(3,4-difluorobenzyl)-2-[(4-methyl-1H-imidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9261369
• LogD (pH = 7.4): 1.5683914
• Log P: 2.5583684
• Molar Refractivity: 99.301 cm^3
• Polarizability: 37.825985 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -3.17
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4