4-methoxy-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide

• ChemBase ID: 682465
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC3(C(=O)N(CCC3)C)CC2)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCC2(C1)CCCN(C2=O)C)S(=O)(=O)N
• InChI: InChI=1S/C17H23N3O5S/c1-19-8-3-6-17(16(19)22)7-9-20(11-17)15(21)13-10-12(26(18,23)24)4-5-14(13)25-2/h4-5,10H,3,6-9,11H2,1-2H3,(H2,18,23,24)
• InChIKey: XRSNWHGNYDOVGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-methoxy-3-{7-methyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carbonyl}benzenesulfonamide
• Synonyms: 4-methoxy-3-[(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.231326
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32850063
• LogD (pH = 7.4): -0.32906014
• Log P: -0.3284932
• Molar Refractivity: 96.1638 cm^3
• Polarizability: 37.39263 Å^3
• Polar Surface Area: 110.01 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: -0.48
• LOG S: -2.88
• Polar Surface Area: 110.01 Å^2
• Rotatable Bonds: 3