N-{1-oxaspiro[4.4]nonan-3-yl}-4-(propylsulfamoyl)benzamide

• ChemBase ID: 678643
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC3(OC2)CCCC3)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)C(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C18H26N2O4S/c1-2-11-19-25(22,23)16-7-5-14(6-8-16)17(21)20-15-12-18(24-13-15)9-3-4-10-18/h5-8,15,19H,2-4,9-13H2,1H3,(H,20,21)
• InChIKey: IPTVRTGOWCXFET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxaspiro[4.4]nonan-3-yl}-4-(propylsulfamoyl)benzamide
• IUPAC Traditional name: N-{1-oxaspiro[4.4]nonan-3-yl}-4-(propylsulfamoyl)benzamide
• Synonyms: N-1-oxaspiro[4.4]non-3-yl-4-[(propylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.897418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9362807
• LogD (pH = 7.4): 1.9350744
• Log P: 1.9362963
• Molar Refractivity: 96.2732 cm^3
• Polarizability: 37.961613 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.93
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5