7-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 637581
• Molecular Formular: C15H19N5O3S
• Molecular Mass: 349.40806
• Monoisotopic Mass: 349.12086049
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCc1nn2c(s1)nc(cc2=O)CN1CCCC2(C1)CNC(=O)O2
• InChI: InChI=1S/C15H19N5O3S/c1-2-11-18-20-12(21)6-10(17-13(20)24-11)7-19-5-3-4-15(9-19)8-16-14(22)23-15/h6H,2-5,7-9H2,1H3,(H,16,22)
• InChIKey: WUAFSCNHYQQJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65189
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15525113
• LogD (pH = 7.4): 1.1438526
• Log P: 1.1953429
• Molar Refractivity: 90.4084 cm^3
• Polarizability: 34.483467 Å^3
• Polar Surface Area: 86.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -2.1
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3