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

• ChemBase ID: 413714
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccnc1OC)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-3-14(25)24-9-4-13-15(22-12-21-13)18(24)5-10-23(11-6-18)16-17(26-2)20-8-7-19-16/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,22)
• InChIKey: HOHZQQMQCUWJIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349973
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17637318
• LogD (pH = 7.4): 0.2661402
• Log P: 0.27823523
• Molar Refractivity: 97.9947 cm^3
• Polarizability: 36.808945 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: 1.58
• LOG S: -3.15
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 3