4-oxo-4-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-N-(1,3,4-thiadiazol-2-yl)butanamide

• ChemBase ID: 819647
• Molecular Formular: C13H17N5O4S
• Molecular Mass: 339.37018
• Monoisotopic Mass: 339.10012505
• SMILES: c1(scnn1)NC(=O)CCC(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C(Nc1nncs1)CCC(=O)N1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C13H17N5O4S/c19-9(16-11-17-15-8-23-11)2-3-10(20)18-5-1-4-13(7-18)6-14-12(21)22-13/h8H,1-7H2,(H,14,21)(H,16,17,19)
• InChIKey: ZIRDIDMABDPJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-N-(1,3,4-thiadiazol-2-yl)butanamide
• IUPAC Traditional name: 4-oxo-4-{2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}-N-(1,3,4-thiadiazol-2-yl)butanamide
• Synonyms: 4-oxo-4-(2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)-N-1,3,4-thiadiazol-2-ylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3390665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0055196
• LogD (pH = 7.4): -1.0059876
• Log P: -1.0055132
• Molar Refractivity: 82.3834 cm^3
• Polarizability: 30.638308 Å^3
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.5
• LOG S: -2.56
• Polar Surface Area: 113.52 Å^2
• Rotatable Bonds: 4