N-[(3S,4R)-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 702879
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@H](NC(=O)C)C1)C(C)C)sc(c2)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C17H24N4O2S/c1-10(2)14-8-20(9-15(14)18-12(4)22)7-13-5-16(23)21-6-11(3)24-17(21)19-13/h5-6,10,14-15H,7-9H2,1-4H3,(H,18,22)/t14-,15+/m0/s1
• InChIKey: WOUXJJWNTGRVPE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]pyrrolidin-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467653
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4011441
• LogD (pH = 7.4): 1.0321895
• Log P: 1.2108767
• Molar Refractivity: 98.1568 cm^3
• Polarizability: 37.145138 Å^3
• Polar Surface Area: 65.01 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: 0.28
• LOG S: -3.29
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 4