1-benzyl-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one

• ChemBase ID: 444405
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c12C3(NCCc2[nH]cn1)CCN(C(=O)CC3)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccccc1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C18H22N4O/c23-16-6-8-18(17-15(7-10-21-18)19-13-20-17)9-11-22(16)12-14-4-2-1-3-5-14/h1-5,13,21H,6-12H2,(H,19,20)
• InChIKey: VMPOITJKWPDZPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one
• IUPAC Traditional name: 1-benzyl-1',5',6',7'-tetrahydrospiro[azepane-4,4'-imidazo[4,5-c]pyridine]-7-one
• Synonyms: 1-benzyl-1',5',6',7'-tetrahydro-7H-spiro[azepane-4,4'-imidazo[4,5-c]pyridin]-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960618
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7817514
• LogD (pH = 7.4): -0.22934502
• Log P: 0.7706736
• Molar Refractivity: 89.4097 cm^3
• Polarizability: 34.502953 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.01
• LOG S: -2.77
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2