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

• ChemBase ID: 455281
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccc(c1)c1[nH]ccn1
• InChI: InChI=1S/C22H21N3O4/c1-29-19-8-3-2-7-16(19)17-12-25(13-18(17)22(27)28)21(26)15-6-4-5-14(11-15)20-23-9-10-24-20/h2-11,17-18H,12-13H2,1H3,(H,23,24)(H,27,28)/t17-,18+/m0/s1
• InChIKey: MLRSVEIYFWKMGS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9745564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.98095006
• LogD (pH = 7.4): -0.08684267
• Log P: 1.0389177
• Molar Refractivity: 117.6429 cm^3
• Polarizability: 41.346107 Å^3
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.78
• LOG S: -3.57
• Polar Surface Area: 95.52 Å^2
• Rotatable Bonds: 5