7-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 733558
• Molecular Formular: C15H19N3O4S
• Molecular Mass: 337.39406
• Monoisotopic Mass: 337.1096271
• SMILES: S(=O)(=O)(c1oc(c2[nH]ncc2)cc1)N1CC2(COCC2)CCC1
• Canonical SMILES: O=S(=O)(c1ccc(o1)c1ccn[nH]1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C15H19N3O4S/c19-23(20,14-3-2-13(22-14)12-4-7-16-17-12)18-8-1-5-15(10-18)6-9-21-11-15/h2-4,7H,1,5-6,8-11H2,(H,16,17)
• InChIKey: GYRMLFKLAYYWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[5-(1H-pyrazol-5-yl)furan-2-yl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane
• IUPAC Traditional name: 7-[5-(2H-pyrazol-3-yl)furan-2-ylsulfonyl]-2-oxa-7-azaspiro[4.5]decane
• Synonyms: 7-{[5-(1H-pyrazol-5-yl)-2-furyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.10944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5296933
• LogD (pH = 7.4): 0.5289123
• Log P: 0.52973914
• Molar Refractivity: 84.1606 cm^3
• Polarizability: 34.251026 Å^3
• Polar Surface Area: 88.43 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: 0.91
• LOG S: -3.03
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 2