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

• ChemBase ID: 638469
• Molecular Formular: C17H28N4O2S
• Molecular Mass: 352.49482
• Monoisotopic Mass: 352.19329716
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(CC2)CCCSC
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)CCCSC)nc[nH]2
• InChI: InChI=1S/C17H28N4O2S/c1-23-12-15(22)21-8-4-14-16(19-13-18-14)17(21)5-9-20(10-6-17)7-3-11-24-2/h13H,3-12H2,1-2H3,(H,18,19)
• InChIKey: MHGROJJPKMRPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.368715
• LogD (pH = 7.4): -1.4599441
• Log P: -0.07520498
• Molar Refractivity: 98.3836 cm^3
• Polarizability: 37.959454 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.28
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6