1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 704748
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)C(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1ccc(c(c1)N1CCNC1=O)C
• InChI: InChI=1S/C16H19N3O4/c1-10-4-5-11(9-13(10)19-8-6-17-16(19)23)14(20)18-7-2-3-12(18)15(21)22/h4-5,9,12H,2-3,6-8H2,1H3,(H,17,23)(H,21,22)
• InChIKey: XJCACUVIXXSDAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.452195
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3368131
• LogD (pH = 7.4): -2.688343
• Log P: 0.7007787
• Molar Refractivity: 82.9252 cm^3
• Polarizability: 31.135542 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.23
• LOG S: -1.77
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 3