3-{[1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]methyl}benzoic acid

• ChemBase ID: 449895
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: n12c(CC(=O)N3CC(Cc4cc(C(=O)O)ccc4)CC3)cnc1cccc2
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C21H21N3O3/c25-20(12-18-13-22-19-6-1-2-8-24(18)19)23-9-7-16(14-23)10-15-4-3-5-17(11-15)21(26)27/h1-6,8,11,13,16H,7,9-10,12,14H2,(H,26,27)
• InChIKey: ZUKTTXYWPDRRDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[1-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]methyl}benzoic acid
• Synonyms: 3-{[1-(imidazo[1,2-a]pyridin-3-ylacetyl)-3-pyrrolidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0423007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.65081125
• LogD (pH = 7.4): -0.40037674
• Log P: 0.70799917
• Molar Refractivity: 102.7019 cm^3
• Polarizability: 38.57602 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -4.17
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 5