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

• ChemBase ID: 368300
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(C)(C)C)CC2
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O3S/c1-15(2,3)14(21)19-9-6-16(7-10-19)13-12(17-11-18-13)5-8-20(16)24(4,22)23/h11H,5-10H2,1-4H3,(H,17,18)
• InChIKey: JGURNXSOHAPRTA-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}-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2,2-dimethylpropan-1-one
• Synonyms: 1'-(2,2-dimethylpropanoyl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337816
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8328181
• LogD (pH = 7.4): -0.3994611
• Log P: -0.3878502
• Molar Refractivity: 91.6675 cm^3
• Polarizability: 36.1986 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.44
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 1