8-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 361318
• Molecular Formular: C17H20N4O4S
• Molecular Mass: 376.4301
• Monoisotopic Mass: 376.12052614
• SMILES: S(=O)(=O)(N1CCC2(OC(=O)NC2)CCC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)S(=O)(=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H20N4O4S/c22-16-18-13-17(25-16)7-1-10-20(12-8-17)26(23,24)15-5-3-14(4-6-15)21-11-2-9-19-21/h2-6,9,11H,1,7-8,10,12-13H2,(H,18,22)
• InChIKey: XRXUFAACTQNAOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(1H-pyrazol-1-yl)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[4-(pyrazol-1-yl)benzenesulfonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.54408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.031312
• LogD (pH = 7.4): 1.0313658
• Log P: 1.0313692
• Molar Refractivity: 95.3854 cm^3
• Polarizability: 37.90974 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.46
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 2