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

• ChemBase ID: 344073
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1n(ccn1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1nccn1C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-3-4-6-13(12)14-9-20(10-15(14)17(21)22)11-16-18-7-8-19(16)2/h3-8,14-15H,9-11H2,1-2H3,(H,21,22)/t14-,15+/m0/s1
• InChIKey: PSNJDWOWIUECBN-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3526428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79748815
• LogD (pH = 7.4): -0.8188912
• Log P: -0.7917681
• Molar Refractivity: 85.0139 cm^3
• Polarizability: 32.616386 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.04
• LOG S: -5.2
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4