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

• ChemBase ID: 472927
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1nc([nH]c1)CCCC)C(=O)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-3-4-9-19-21-10-15(22-19)11-23-12-17(18(13-23)20(24)25)16-8-6-5-7-14(16)2/h5-8,10,17-18H,3-4,9,11-13H2,1-2H3,(H,21,22)(H,24,25)/t17-,18+/m0/s1
• InChIKey: KQMNKBCNCDBAQB-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3996453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64053935
• LogD (pH = 7.4): 0.67034024
• Log P: 0.6780524
• Molar Refractivity: 98.5376 cm^3
• Polarizability: 38.142143 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: 2.53
• LOG S: -5.92
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7