4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 636712
• Molecular Formular: C13H22N4O4S
• Molecular Mass: 330.40318
• Monoisotopic Mass: 330.1361762
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C13H22N4O4S/c1-2-16-8-12(7-15-16)22(18,19)17-4-6-21-13(10-17)9-14-3-5-20-11-13/h7-8,14H,2-6,9-11H2,1H3
• InChIKey: SJMICTSYAWSFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(1-ethylpyrazol-4-ylsulfonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.030805
• LogD (pH = 7.4): -2.538874
• Log P: -1.0065718
• Molar Refractivity: 92.0945 cm^3
• Polarizability: 32.325405 Å^3
• Polar Surface Area: 85.69 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: -0.16
• LOG S: -0.47
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 2