(3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 703599
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nc2n(c1)cccn2
• InChI: InChI=1S/C19H18N4O4/c1-27-13-5-2-4-12(8-13)14-9-23(10-15(14)18(25)26)17(24)16-11-22-7-3-6-20-19(22)21-16/h2-8,11,14-15H,9-10H2,1H3,(H,25,26)/t14-,15+/m0/s1
• InChIKey: ORVFFXFNADPUBU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7272482
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1569984
• LogD (pH = 7.4): -2.6781118
• Log P: 0.6166926
• Molar Refractivity: 97.9461 cm^3
• Polarizability: 36.416992 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.44
• LOG S: -2.25
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4