2-[5-({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}carbamoyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 478228
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(c2c(C(=O)O)cccc2)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)13-25-10-9-16(14-25)11-24-21(26)17-7-8-20(23-12-17)18-5-3-4-6-19(18)22(27)28/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: WKLUUHKJRCDNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}carbamoyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 2-[5-({[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}carbamoyl)pyridin-2-yl]benzoic acid
• Synonyms: 2-[5-({[(1-isobutylpyrrolidin-3-yl)methyl]amino}carbonyl)pyridin-2-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4495435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.1151897
• LogD (pH = 7.4): 0.1172061
• Log P: 0.117875166
• Molar Refractivity: 109.2101 cm^3
• Polarizability: 42.915234 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.66
• LOG S: -4.25
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7