N-[(3S,4R)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase ID: 514345
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=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)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N4O3S/c1-4-5-12-7-20(8-13(12)18-11(3)21)15(23)9-24-16-17-10(2)6-14(22)19-16/h6,12-13H,4-5,7-9H2,1-3H3,(H,18,21)(H,17,19,22)/t12-,13-/m1/s1
• InChIKey: QJFOQCKLPRAAIX-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-1-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-4-propylpyrrolidin-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2122521
• LogD (pH = 7.4): 0.19386117
• Log P: 0.21249388
• Molar Refractivity: 94.5145 cm^3
• Polarizability: 35.997818 Å^3
• Polar Surface Area: 90.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.89
• LOG S: -2.53
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 6