8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 418813
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C1(=O)OC2(CCN(Cc3ccc(n4cncc4)cc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C18H22N4O2/c23-17-20-13-18(24-17)6-1-9-21(10-7-18)12-15-2-4-16(5-3-15)22-11-8-19-14-22/h2-5,8,11,14H,1,6-7,9-10,12-13H2,(H,20,23)
• InChIKey: SFLNGQQPMIIMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(1H-imidazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[4-(imidazol-1-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[4-(1H-imidazol-1-yl)benzyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.189113
• LogD (pH = 7.4): -0.32795134
• Log P: 1.596729
• Molar Refractivity: 101.5635 cm^3
• Polarizability: 35.951984 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.91
• LOG S: -2.2
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3