N-[(3S,4R)-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 661958
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(c(=O)n2c(nc1)scc2)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1cnc2n(c1=O)ccs2
• InChI: InChI=1S/C16H20N4O3S/c1-3-4-11-8-19(9-13(11)18-10(2)21)14(22)12-7-17-16-20(15(12)23)5-6-24-16/h5-7,11,13H,3-4,8-9H2,1-2H3,(H,18,21)/t11-,13-/m1/s1
• InChIKey: SVIHEXMHABEBJF-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[(5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)carbonyl]-4-propyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385618
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4533917
• LogD (pH = 7.4): 0.45339194
• Log P: 0.45339194
• Molar Refractivity: 91.0838 cm^3
• Polarizability: 35.034298 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.73
• LOG S: -1.57
• Polar Surface Area: 83.78 Å^2
• Rotatable Bonds: 4