8-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 556038
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H24N4O2/c24-18-21-15-19(25-18)7-4-10-22(11-8-19)14-17-20-9-12-23(17)13-16-5-2-1-3-6-16/h1-3,5-6,9,12H,4,7-8,10-11,13-15H2,(H,21,24)
• InChIKey: DBALFVHPJVVYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.012011
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16751383
• LogD (pH = 7.4): 1.3815472
• Log P: 1.7364101
• Molar Refractivity: 95.4062 cm^3
• Polarizability: 37.040398 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.67
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4