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

• ChemBase ID: 528381
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(C(=O)C(OC)CC)CC2
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C)OC
• InChI: InChI=1S/C16H26N4O4S/c1-4-13(24-2)15(21)19-9-6-16(7-10-19)14-12(17-11-18-14)5-8-20(16)25(3,22)23/h11,13H,4-10H2,1-3H3,(H,17,18)
• InChIKey: OICVXVFOAXEHPH-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-methoxybutan-1-one
• IUPAC Traditional name: 1-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-methoxybutan-1-one
• Synonyms: 1'-(2-methoxybutanoyl)-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): -1.7151886
• LogD (pH = 7.4): -1.2818325
• Log P: -1.2702215
• Molar Refractivity: 93.4364 cm^3
• Polarizability: 36.93091 Å^3
• Polar Surface Area: 95.6 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: 0.26
• LOG S: -3.43
• Polar Surface Area: 95.6 Å^2
• Rotatable Bonds: 3