(3S,4R)-4-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 597869
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: N1(C(=O)c2c(ncs2)C)C[C@H]([C@@H](C1)c1cc(OC)ccc1)C(=O)O
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1scnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-10-15(24-9-18-10)16(20)19-7-13(14(8-19)17(21)22)11-4-3-5-12(6-11)23-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: SMURQAXIHPRIMN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-methoxyphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1683307
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.030232588
• LogD (pH = 7.4): -1.7359799
• Log P: 1.3193955
• Molar Refractivity: 89.1705 cm^3
• Polarizability: 33.904537 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.17
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4