(3S,4R)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 324872
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cc(cc(c1)C)C)c1ccccc1)C(=O)O
• Canonical SMILES: Cc1cc(CCC(=O)N2C[C@H]([C@@H](C2)C(=O)O)c2ccccc2)cc(c1)C
• InChI: InChI=1S/C22H25NO3/c1-15-10-16(2)12-17(11-15)8-9-21(24)23-13-19(20(14-23)22(25)26)18-6-4-3-5-7-18/h3-7,10-12,19-20H,8-9,13-14H2,1-2H3,(H,25,26)/t19-,20+/m0/s1
• InChIKey: JQANZOZHNJMXRS-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[3-(3,5-dimethylphenyl)propanoyl]-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.425163
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8976276
• LogD (pH = 7.4): 1.1375631
• Log P: 4.0060415
• Molar Refractivity: 101.8581 cm^3
• Polarizability: 39.171116 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.36
• LOG S: -5.49
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5