2-[2-(1H-imidazol-4-yl)ethyl]-9-(1H-pyrazole-4-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 675225
• Molecular Formular: C17H24N6O3S
• Molecular Mass: 392.47586
• Monoisotopic Mass: 392.16305966
• SMILES: S(=O)(=O)(c1c[nH]nc1)N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCc1nc[nH]c1)CCN(CC2)S(=O)(=O)c1cn[nH]c1
• InChI: InChI=1S/C17H24N6O3S/c24-16-1-3-17(12-22(16)6-2-14-9-18-13-19-14)4-7-23(8-5-17)27(25,26)15-10-20-21-11-15/h9-11,13H,1-8,12H2,(H,18,19)(H,20,21)
• InChIKey: HLGHTWJKCGKARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(1H-pyrazole-4-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(1H-pyrazole-4-sulfonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(1H-imidazol-4-yl)ethyl]-9-(1H-pyrazol-4-ylsulfonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.917737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6507638
• LogD (pH = 7.4): -0.93000424
• Log P: -0.86015624
• Molar Refractivity: 100.6034 cm^3
• Polarizability: 38.934704 Å^3
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.05
• LOG S: -3.33
• Polar Surface Area: 115.05 Å^2
• Rotatable Bonds: 4