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

• ChemBase ID: 685477
• Molecular Formular: C18H24N6O3
• Molecular Mass: 372.42156
• Monoisotopic Mass: 372.19098866
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1OC)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-26-11-14(25)24-8-3-13-15(22-12-21-13)18(24)4-9-23(10-5-18)16-17(27-2)20-7-6-19-16/h6-7,12H,3-5,8-11H2,1-2H3,(H,21,22)
• InChIKey: VXPKJQSUBVFJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349955
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.051015
• LogD (pH = 7.4): -0.6085164
• Log P: -0.59642214
• Molar Refractivity: 99.8212 cm^3
• Polarizability: 37.534737 Å^3
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.94
• LOG S: -2.72
• Polar Surface Area: 96.47 Å^2
• Rotatable Bonds: 4