1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane

• ChemBase ID: 346796
• Molecular Formular: C22H26N6
• Molecular Mass: 374.48204
• Monoisotopic Mass: 374.22189486
• SMILES: c1(N2CCC3(N(Cc4ccc(n5cncc5)cc4)CCC3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC2(CC1)CCCN2Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C22H26N6/c1-7-22(8-14-26(15-9-22)21-24-10-2-11-25-21)28(13-1)17-19-3-5-20(6-4-19)27-16-12-23-18-27/h2-6,10-12,16,18H,1,7-9,13-15,17H2
• InChIKey: CXUNHMNGHJLDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(1H-imidazol-1-yl)phenyl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 1-{[4-(imidazol-1-yl)phenyl]methyl}-8-(pyrimidin-2-yl)-1,8-diazaspiro[4.5]decane
• Synonyms: 1-[4-(1H-imidazol-1-yl)benzyl]-8-(2-pyrimidinyl)-1,8-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2093915
• LogD (pH = 7.4): 0.36478826
• Log P: 2.6805754
• Molar Refractivity: 122.5396 cm^3
• Polarizability: 43.0132 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.31
• LOG S: -3.75
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4