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

• ChemBase ID: 595299
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C18H21N3O3/c1-2-3-14-10-21(11-16(14)18(23)24)17(22)13-4-6-15(7-5-13)20-9-8-19-12-20/h4-9,12,14,16H,2-3,10-11H2,1H3,(H,23,24)/t14-,16-/m1/s1
• InChIKey: WYWDCNITTWIJTF-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2915254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2411665
• LogD (pH = 7.4): 0.26881823
• Log P: 1.2999967
• Molar Refractivity: 100.1787 cm^3
• Polarizability: 34.767845 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.35
• LOG S: -2.74
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5