methyl (2S,4R)-4-hydroxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 794430
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: c1(c(n2c(n1)cccc2)CN1[C@H](C(=O)OC)C[C@H](C1)O)C(=O)N1CCCC1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(nc2n1cccc2)C(=O)N1CCCC1)O
• InChI: InChI=1S/C19H24N4O4/c1-27-19(26)14-10-13(24)11-22(14)12-15-17(18(25)21-7-4-5-8-21)20-16-6-2-3-9-23(15)16/h2-3,6,9,13-14,24H,4-5,7-8,10-12H2,1H3/t13-,14+/m1/s1
• InChIKey: LQUYRARTWXJEHS-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-hydroxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-hydroxy-1-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-hydroxy-1-{[2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8138685
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4281692
• LogD (pH = 7.4): -0.19933558
• Log P: -0.19547896
• Molar Refractivity: 99.8553 cm^3
• Polarizability: 37.89178 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.08
• LOG S: -2.3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5