9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 323310
• Molecular Formular: C15H25N3O4S
• Molecular Mass: 343.4417
• Monoisotopic Mass: 343.1565773
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)S(=O)(=O)c1ccnn1CC
• InChI: InChI=1S/C15H25N3O4S/c1-3-18-14(6-9-16-18)23(19,20)17-10-7-15(8-11-17)13(21-2)5-4-12-22-15/h6,9,13H,3-5,7-8,10-12H2,1-2H3
• InChIKey: MLPAOYDIUVMULG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(2-ethylpyrazol-3-ylsulfonyl)-5-methoxy-1-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-5-methoxy-1-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20412919
• LogD (pH = 7.4): 0.20413154
• Log P: 0.20413157
• Molar Refractivity: 97.5344 cm^3
• Polarizability: 34.453823 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.76
• LOG S: -2.35
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3