(3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 773312
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc([nH]c1)CCCC)c1ccccc1)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H25N3O2/c1-2-3-9-18-20-10-15(21-18)11-22-12-16(17(13-22)19(23)24)14-7-5-4-6-8-14/h4-8,10,16-17H,2-3,9,11-13H2,1H3,(H,20,21)(H,23,24)/t16-,17+/m0/s1
• InChIKey: CYINQYCEMWMOOQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3227613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13425748
• LogD (pH = 7.4): 0.1590972
• Log P: 0.16861504
• Molar Refractivity: 93.4964 cm^3
• Polarizability: 36.377625 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.07
• LOG S: -5.42
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7