(3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 338520
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-13-7-8-18-21-17(12-22(18)9-13)19(24)23-10-15(16(11-23)20(25)26)14-5-3-2-4-6-14/h2-9,12,15-16H,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: SWZHINIXQXRRRN-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4658415
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7268188
• LogD (pH = 7.4): -0.91129035
• Log P: 1.6585345
• Molar Refractivity: 97.6709 cm^3
• Polarizability: 36.487072 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: 1.93
• LOG S: -3.4
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 3