1-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 395452
• Molecular Formular: C16H26N4O3S2
• Molecular Mass: 386.53264
• Monoisotopic Mass: 386.14463271
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)CSC(C)C)CC2
• Canonical SMILES: CC(SCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)C
• InChI: InChI=1S/C16H26N4O3S2/c1-12(2)24-10-14(21)19-8-5-16(6-9-19)15-13(17-11-18-15)4-7-20(16)25(3,22)23/h11-12H,4-10H2,1-3H3,(H,17,18)
• InChIKey: XLQIVJQGTCURIF-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-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 2-(isopropylsulfanyl)-1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• Synonyms: 1'-[(isopropylthio)acetyl]-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): -1.452952
• LogD (pH = 7.4): -1.0195959
• Log P: -1.007985
• Molar Refractivity: 99.7111 cm^3
• Polarizability: 39.268497 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.93
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3