1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxyethan-1-one

• ChemBase ID: 540454
• Molecular Formular: C14H22N4O4S
• Molecular Mass: 342.41388
• Monoisotopic Mass: 342.1361762
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)COC)CC2
• Canonical SMILES: COCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C14H22N4O4S/c1-22-9-12(19)17-7-4-14(5-8-17)13-11(15-10-16-13)3-6-18(14)23(2,20)21/h10H,3-9H2,1-2H3,(H,15,16)
• InChIKey: YVNZCGQKXVUKGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxyethan-1-one
• IUPAC Traditional name: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxyethanone
• Synonyms: 1'-(methoxyacetyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337816
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8064752
• LogD (pH = 7.4): -2.373119
• Log P: -2.3615081
• Molar Refractivity: 84.4185 cm^3
• Polarizability: 33.277973 Å^3
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.49
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 2