(2S,4R)-4-(dimethylamino)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 712113
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: N1(C(=O)Cc2nc(sc2)c2ccccc2)[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)C(=O)Cc1csc(n1)c1ccccc1)C(=O)O)C
• InChI: InChI=1S/C18H21N3O3S/c1-20(2)14-9-15(18(23)24)21(10-14)16(22)8-13-11-25-17(19-13)12-6-4-3-5-7-12/h3-7,11,14-15H,8-10H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
• InChIKey: BZGZDZRLDHAUKE-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-4-(dimethylamino)-1-[(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8581111
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7592847
• LogD (pH = 7.4): -0.762896
• Log P: -0.7540381
• Molar Refractivity: 105.3348 cm^3
• Polarizability: 37.485733 Å^3
• Polar Surface Area: 73.74 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: 0.31
• LOG S: -3.4
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5