7-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 380085
• Molecular Formular: C16H18N4O4S
• Molecular Mass: 362.40352
• Monoisotopic Mass: 362.10487608
• SMILES: n12c(sc(c2C)C)ncc(c1=O)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1cnc2n(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C16H18N4O4S/c1-9-10(2)25-14-17-6-11(13(22)20(9)14)12(21)19-5-3-4-16(8-19)7-18-15(23)24-16/h6H,3-5,7-8H2,1-2H3,(H,18,23)
• InChIKey: UWCJDKUPUBWXOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-{2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2,3-dimethyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.554842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4546787
• LogD (pH = 7.4): 0.4546763
• Log P: 0.454679
• Molar Refractivity: 93.199 cm^3
• Polarizability: 35.05783 Å^3
• Polar Surface Area: 91.31 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: -0.8
• LOG S: -2.47
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 1