(3S,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 339298
• Molecular Formular: C19H22N2O4S
• Molecular Mass: 374.45398
• Monoisotopic Mass: 374.13002819
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)c(nc(s1)CC)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1sc(nc1C)CC
• InChI: InChI=1S/C19H22N2O4S/c1-4-16-20-11(2)17(26-16)18(22)21-9-14(15(10-21)19(23)24)12-6-5-7-13(8-12)25-3/h5-8,14-15H,4,9-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: ICLCUPKWBUQDMC-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2437453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86250746
• LogD (pH = 7.4): -0.8624192
• Log P: 2.142996
• Molar Refractivity: 98.2381 cm^3
• Polarizability: 37.485233 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.4
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5