8-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 861072
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: CCc1sc2n(n1)c(=O)cc(n2)CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C16H21N5O3S/c1-2-12-19-21-13(22)8-11(18-14(21)25-12)9-20-6-3-4-16(5-7-20)10-17-15(23)24-16/h8H,2-7,9-10H2,1H3,(H,17,23)
• InChIKey: LMGLGPCFCBAAFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.826194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5401144
• LogD (pH = 7.4): 1.0028161
• Log P: 1.2553027
• Molar Refractivity: 95.2738 cm^3
• Polarizability: 36.313145 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: 0.63
• LOG S: -2.39
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 3