2-({2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase ID: 789591
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(C(=O)c2c(NCC(=O)O)cccc2)CCC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C21H22N4O3/c1-13-6-4-9-16-19(13)24-20(23-16)17-10-5-11-25(17)21(28)14-7-2-3-8-15(14)22-12-18(26)27/h2-4,6-9,17,22H,5,10-12H2,1H3,(H,23,24)(H,26,27)
• InChIKey: SBUUGSMBYCBLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• IUPAC Traditional name: ({2-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidine-1-carbonyl]phenyl}amino)acetic acid
• Synonyms: [(2-{[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]carbonyl}phenyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.798229
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.410255
• LogD (pH = 7.4): -0.055222984
• Log P: 1.6400548
• Molar Refractivity: 106.3858 cm^3
• Polarizability: 40.802784 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.86
• LOG S: -4.4
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 5