(3S,4R)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 862757
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n(cnc1)Cc1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c26-22(27)21-15-24(14-20(21)18-9-5-2-6-10-18)13-19-11-23-16-25(19)12-17-7-3-1-4-8-17/h1-11,16,20-21H,12-15H2,(H,26,27)/t20-,21+/m0/s1
• InChIKey: PBTIKQMLRCMFKO-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1-benzyl-1H-imidazol-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3107593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.058936056
• LogD (pH = 7.4): 0.26904875
• Log P: 0.2667684
• Molar Refractivity: 105.1358 cm^3
• Polarizability: 40.447933 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.36
• LOG S: -5.92
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6