2-[1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]benzoic acid

• ChemBase ID: 573935
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12n(c(CC(=O)N3CC(c4c(C(=O)O)cccc4)CC3)cn1)cccc2C
• Canonical SMILES: O=C(N1CCC(C1)c1ccccc1C(=O)O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C21H21N3O3/c1-14-5-4-9-24-16(12-22-20(14)24)11-19(25)23-10-8-15(13-23)17-6-2-3-7-18(17)21(26)27/h2-7,9,12,15H,8,10-11,13H2,1H3,(H,26,27)
• InChIKey: VWXBWIFYZKRKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]benzoic acid
• IUPAC Traditional name: 2-[1-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)pyrrolidin-3-yl]benzoic acid
• Synonyms: 2-{1-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-3-pyrrolidinyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8774517
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.716957
• LogD (pH = 7.4): -0.14904048
• Log P: 0.7546565
• Molar Refractivity: 103.1421 cm^3
• Polarizability: 38.49916 Å^3
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -4.19
• Polar Surface Area: 74.91 Å^2
• Rotatable Bonds: 4