(3S,4S)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 430284
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C18H21N3O3/c1-2-5-12-10-21(11-15(12)18(23)24)17(22)14-7-4-3-6-13(14)16-19-8-9-20-16/h3-4,6-9,12,15H,2,5,10-11H2,1H3,(H,19,20)(H,23,24)/t12-,15-/m1/s1
• InChIKey: YIEKQJBHEMPISM-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[2-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1929374
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9205147
• LogD (pH = 7.4): -0.27911365
• Log P: 0.9986776
• Molar Refractivity: 100.2867 cm^3
• Polarizability: 34.766018 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.19
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5