7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 561785
• Molecular Formular: C14H16N2O5S
• Molecular Mass: 324.35224
• Monoisotopic Mass: 324.07799262
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C14H16N2O5S/c17-12(11-10-9(6-22-11)19-4-5-20-10)16-3-1-2-14(8-16)7-15-13(18)21-14/h6H,1-5,7-8H2,(H,15,18)
• InChIKey: KSONDBMEECCYCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.230075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5562143
• LogD (pH = 7.4): 0.55620867
• Log P: 0.5562144
• Molar Refractivity: 76.9261 cm^3
• Polarizability: 29.684214 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -2.91
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 1