4-methoxy-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 822617
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(COCC3)CCC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCCC2(C1)COCC2)S(=O)(=O)N
• InChI: InChI=1S/C16H22N2O5S/c1-22-14-4-3-12(24(17,20)21)9-13(14)15(19)18-7-2-5-16(10-18)6-8-23-11-16/h3-4,9H,2,5-8,10-11H2,1H3,(H2,17,20,21)
• InChIKey: RAPQRXPWHXHURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-{2-oxa-7-azaspiro[4.5]decane-7-carbonyl}benzenesulfonamide
• Synonyms: 4-methoxy-3-(2-oxa-7-azaspiro[4.5]dec-7-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.20175277
• LogD (pH = 7.4): 0.20119314
• Log P: 0.20176002
• Molar Refractivity: 89.3569 cm^3
• Polarizability: 35.01432 Å^3
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.06
• LOG S: -2.25
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 3