5-methanesulfonyl-1'-(pyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 652205
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nccnc1)CC2
• Canonical SMILES: CS(=O)(=O)N1CCc2c(C31CCN(CC3)c1cnccn1)nc[nH]2
• InChI: InChI=1S/C15H20N6O2S/c1-24(22,23)21-7-2-12-14(19-11-18-12)15(21)3-8-20(9-4-15)13-10-16-5-6-17-13/h5-6,10-11H,2-4,7-9H2,1H3,(H,18,19)
• InChIKey: WOFWMPVYIHXHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337817
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8091284
• LogD (pH = 7.4): -1.3756604
• Log P: -1.3640481
• Molar Refractivity: 90.1921 cm^3
• Polarizability: 34.73591 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.02
• LOG S: -3.07
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 1