3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 710751
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CC2)OCCCC3O)ccc1)N
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N2O5S/c17-24(21,22)13-4-1-3-12(11-13)15(20)18-8-6-16(7-9-18)14(19)5-2-10-23-16/h1,3-4,11,14,19H,2,5-10H2,(H2,17,21,22)
• InChIKey: FCXQROBFKANISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 3-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}benzenesulfonamide
• Synonyms: 3-[(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.9337635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.46232793
• LogD (pH = 7.4): -0.46343756
• Log P: -0.46231365
• Molar Refractivity: 88.9563 cm^3
• Polarizability: 34.958973 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -2.34
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 2