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

• ChemBase ID: 831219
• Molecular Formular: C20H26F2N4
• Molecular Mass: 360.4440464
• Monoisotopic Mass: 360.21255329
• SMILES: n1c([nH]cc1C)CN1CC2(CN(Cc3c(c(F)ccc3)F)CCC2)CC1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N4/c1-15-10-23-18(24-15)12-26-9-7-20(14-26)6-3-8-25(13-20)11-16-4-2-5-17(21)19(16)22/h2,4-5,10H,3,6-9,11-14H2,1H3,(H,23,24)
• InChIKey: GAYKXVGMYNAHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74740106
• LogD (pH = 7.4): 1.6880993
• Log P: 2.5583684
• Molar Refractivity: 99.301 cm^3
• Polarizability: 37.82584 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: -3.16
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4