2-methoxy-1-[1'-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase ID: 468604
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CC=C(C)C
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CC=C(C)C)nc[nH]2
• InChI: InChI=1S/C18H28N4O2/c1-14(2)4-8-21-10-6-18(7-11-21)17-15(19-13-20-17)5-9-22(18)16(23)12-24-3/h4,13H,5-12H2,1-3H3,(H,19,20)
• InChIKey: XHRHFHKNJPGZTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-[1'-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-[1'-(3-methylbut-2-en-1-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• Synonyms: 5-(methoxyacetyl)-1'-(3-methylbut-2-en-1-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5123656
• LogD (pH = 7.4): -0.5394356
• Log P: 0.27780476
• Molar Refractivity: 95.6645 cm^3
• Polarizability: 36.491596 Å^3
• Polar Surface Area: 61.46 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: 1.26
• LOG S: -2.7
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4