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

• ChemBase ID: 666944
• Molecular Formular: C20H19N3O4
• Molecular Mass: 365.38256
• Monoisotopic Mass: 365.1375561
• SMILES: c1(nc2n(c1)cccc2)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)cccc2
• InChI: InChI=1S/C20H19N3O4/c1-27-14-6-4-5-13(9-14)15-10-23(11-16(15)20(25)26)19(24)17-12-22-8-3-2-7-18(22)21-17/h2-9,12,15-16H,10-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: JENZGVKSYKURBP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1302586
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.07719961
• LogD (pH = 7.4): -1.6617377
• Log P: 1.0256447
• Molar Refractivity: 99.0929 cm^3
• Polarizability: 37.263355 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.05
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4