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

• ChemBase ID: 392079
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1nccnc1)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1cnccn1)nc[nH]2
• InChI: InChI=1S/C17H22N6O2/c1-25-11-15(24)23-7-2-13-16(21-12-20-13)17(23)3-8-22(9-4-17)14-10-18-5-6-19-14/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,21)
• InChIKey: WFDGWHOHBCSVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.487861
• LogD (pH = 7.4): -1.0453035
• Log P: -1.0332084
• Molar Refractivity: 93.0445 cm^3
• Polarizability: 34.984303 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.19
• LOG S: -2.84
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3