5-methanesulfonyl-1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 823659
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1c(nccn1)OC)CC2
• Canonical SMILES: COc1nccnc1N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-25-15-14(17-6-7-18-15)21-9-4-16(5-10-21)13-12(19-11-20-13)3-8-22(16)26(2,23)24/h6-7,11H,3-5,8-10H2,1-2H3,(H,19,20)
• InChIKey: LJJNENQXTGWQAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-1'-(3-methoxypyrazin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-methanesulfonyl-1'-(3-methoxypyrazin-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(3-methoxypyrazin-2-yl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337817
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.3722824
• LogD (pH = 7.4): -0.93887335
• Log P: -0.9272618
• Molar Refractivity: 96.9688 cm^3
• Polarizability: 37.290455 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.15
• LOG S: -2.94
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 2