(3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 673877
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C(=O)c1nc2n(c1F)c(C)ccc2
• InChI: InChI=1S/C20H18FN3O3/c1-12-6-5-9-16-22-17(18(21)24(12)16)19(25)23-10-14(15(11-23)20(26)27)13-7-3-2-4-8-13/h2-9,14-15H,10-11H2,1H3,(H,26,27)/t14-,15+/m0/s1
• InChIKey: NKDLTTJGHLNYCF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9408102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38590693
• LogD (pH = 7.4): -1.2372994
• Log P: 1.9576458
• Molar Refractivity: 97.9503 cm^3
• Polarizability: 36.202682 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.42
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3