4-(3-methoxybenzenesulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 623598
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(N1CC2(OCC1)CNCCOC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C15H22N2O5S/c1-20-13-3-2-4-14(9-13)23(18,19)17-6-8-22-15(11-17)10-16-5-7-21-12-15/h2-4,9,16H,5-8,10-12H2,1H3
• InChIKey: RGGVYBGXBIHWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-methoxybenzenesulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(3-methoxybenzenesulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-[(3-methoxyphenyl)sulfonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.973142
• LogD (pH = 7.4): -1.4812131
• Log P: 0.051088918
• Molar Refractivity: 84.9057 cm^3
• Polarizability: 34.373867 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.32
• LOG S: -1.82
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 2