3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-methylbenzene-1-sulfonamide

• ChemBase ID: 733469
• Molecular Formular: C18H26N2O5S
• Molecular Mass: 382.47444
• Monoisotopic Mass: 382.15624294
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3(CC2)OCCCC3OC)c(cc1)C)N
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C18H26N2O5S/c1-13-5-6-14(26(19,22)23)12-15(13)17(21)20-9-7-18(8-10-20)16(24-2)4-3-11-25-18/h5-6,12,16H,3-4,7-11H2,1-2H3,(H2,19,22,23)
• InChIKey: DAEBEVABXXIREP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-4-methylbenzenesulfonamide
• Synonyms: 3-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]-4-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.188784
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6942262
• LogD (pH = 7.4): 0.69360906
• Log P: 0.69423425
• Molar Refractivity: 98.7487 cm^3
• Polarizability: 38.61408 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: 0.27
• LOG S: -3.53
• Polar Surface Area: 98.93 Å^2
• Rotatable Bonds: 3