N-({8-[4-(1H-imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide

• ChemBase ID: 539336
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C)CC2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CC(=O)NCC1CCC2(O1)CCN(CC2)C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C21H26N4O3/c1-16(26)23-14-19-6-7-21(28-19)8-11-24(12-9-21)20(27)17-2-4-18(5-3-17)25-13-10-22-15-25/h2-5,10,13,15,19H,6-9,11-12,14H2,1H3,(H,23,26)
• InChIKey: CLGLCEUAADBFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[4-(1H-imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• IUPAC Traditional name: N-({8-[4-(imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)acetamide
• Synonyms: N-({8-[4-(1H-imidazol-1-yl)benzoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.463003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06855334
• LogD (pH = 7.4): 0.37423608
• Log P: 0.40678486
• Molar Refractivity: 115.8481 cm^3
• Polarizability: 40.953667 Å^3
• Polar Surface Area: 76.46 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: -0.56
• LOG S: -2.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4