(2R)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 621858
• Molecular Formular: C17H15N5O3S
• Molecular Mass: 369.3977
• Monoisotopic Mass: 369.08956037
• SMILES: n1c2n(nc(c1=O)c1c(NC(=O)[C@@H]3NC(=O)CC3)cccc1)c(cs2)C
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)Nc1ccccc1c1nn2c(C)csc2nc1=O
• InChI: InChI=1S/C17H15N5O3S/c1-9-8-26-17-20-16(25)14(21-22(9)17)10-4-2-3-5-11(10)19-15(24)12-6-7-13(23)18-12/h2-5,8,12H,6-7H2,1H3,(H,18,23)(H,19,24)/t12-/m1/s1
• InChIKey: AEGHUWHWZYWMQR-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(2-{3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-N-(2-{3-methyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl}phenyl)-5-oxopyrrolidine-2-carboxamide
• Synonyms: (2R)-N-[2-(3-methyl-7-oxo-7H-[1,3]thiazolo[3,2-b][1,2,4]triazin-6-yl)phenyl]-5-oxopyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.745154
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.85596645
• LogD (pH = 7.4): 0.8557945
• Log P: 0.85596865
• Molar Refractivity: 98.5498 cm^3
• Polarizability: 36.37289 Å^3
• Polar Surface Area: 103.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.55
• Polar Surface Area: 105.46 Å^2
• Rotatable Bonds: 3