N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4-sulfamoylbenzamide

• ChemBase ID: 315747
• Molecular Formular: C15H21N3O4S
• Molecular Mass: 339.40994
• Monoisotopic Mass: 339.12527717
• SMILES: S(=O)(=O)(c1ccc(C(=O)NC2CC3(OC2)CCNCC3)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NC1COC2(C1)CCNCC2
• InChI: InChI=1S/C15H21N3O4S/c16-23(20,21)13-3-1-11(2-4-13)14(19)18-12-9-15(22-10-12)5-7-17-8-6-15/h1-4,12,17H,5-10H2,(H,18,19)(H2,16,20,21)
• InChIKey: DESZJCYHEUIKJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4-sulfamoylbenzamide
• IUPAC Traditional name: N-{1-oxa-8-azaspiro[4.5]decan-3-yl}-4-sulfamoylbenzamide
• Synonyms: 4-(aminosulfonyl)-N-1-oxa-8-azaspiro[4.5]dec-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.677917
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.0948267
• LogD (pH = 7.4): -3.3672836
• Log P: -1.4236678
• Molar Refractivity: 85.8471 cm^3
• Polarizability: 33.994762 Å^3
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.53
• LOG S: -2.53
• Polar Surface Area: 110.52 Å^2
• Rotatable Bonds: 3