1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 845076
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C18H22N4O3S/c1-3-22-13(2)16(12-19-22)26(24,25)21-10-8-18(9-11-21)14-6-4-5-7-15(14)20-17(18)23/h4-7,12H,3,8-11H2,1-2H3,(H,20,23)
• InChIKey: GKBFKHONEIFKEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.234833
• LogD (pH = 7.4): 1.2348423
• Log P: 1.234843
• Molar Refractivity: 112.0082 cm^3
• Polarizability: 38.208874 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.54
• LOG S: -4.1
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 2