2-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 544601
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: C12(C(=O)NCCC2)CN(Cc2ccc(cc2)OCCn2cncc2)CC1
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H26N4O2/c25-19-20(6-1-8-22-19)7-10-24(15-20)14-17-2-4-18(5-3-17)26-13-12-23-11-9-21-16-23/h2-5,9,11,16H,1,6-8,10,12-15H2,(H,22,25)
• InChIKey: SZOANXVMCLYSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -2.5027697
• LogD (pH = 7.4): -0.6947334
• Log P: 1.3921312
• Molar Refractivity: 100.7206 cm^3
• Polarizability: 38.86373 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.327721
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.31
• LOG S: -3.36
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1