1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 755795
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N1(C(=O)Cn2c(ncc2)c2ccccc2)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C16H17N3O3/c20-14(19-9-4-7-13(19)16(21)22)11-18-10-8-17-15(18)12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H,21,22)
• InChIKey: WSIVANLTVKEPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[(2-phenyl-1H-imidazol-1-yl)acetyl]proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7707694
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04133424
• LogD (pH = 7.4): -1.2366043
• Log P: 0.033257525
• Molar Refractivity: 90.0822 cm^3
• Polarizability: 31.298937 Å^3
• Polar Surface Area: 75.43 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: 0.82
• LOG S: -2.08
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4