5-methoxy-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 374775
• Molecular Formular: C14H23N3O4S
• Molecular Mass: 329.41512
• Monoisotopic Mass: 329.14092723
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C14H23N3O4S/c1-16-10-13(15-11-16)22(18,19)17-7-5-14(6-8-17)12(20-2)4-3-9-21-14/h10-12H,3-9H2,1-2H3
• InChIKey: YQBIGBFSAYEING-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 5-methoxy-9-(1-methylimidazol-4-ylsulfonyl)-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 5-methoxy-9-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.029096618
• LogD (pH = 7.4): 0.029826809
• Log P: 0.029836128
• Molar Refractivity: 82.7941 cm^3
• Polarizability: 32.63251 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.05
• LOG S: -1.65
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2