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

• ChemBase ID: 484427
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C18H21N3O3/c1-2-4-14-10-21(11-15(14)18(23)24)17(22)13-6-3-5-12(9-13)16-19-7-8-20-16/h3,5-9,14-15H,2,4,10-11H2,1H3,(H,19,20)(H,23,24)/t14-,15-/m1/s1
• InChIKey: ZLTVRNFBJJMJDD-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.175769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9193835
• LogD (pH = 7.4): -0.15212263
• Log P: 0.9807285
• Molar Refractivity: 100.2867 cm^3
• Polarizability: 34.76108 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: 1.53
• LOG S: -2.89
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 5