(3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 399307
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C18H21N3O3S/c1-20(2)10-16-19-15(11-25-16)17(22)21-8-13(14(9-21)18(23)24)12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: FFEQLWXBKPHSBQ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8109708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.69490194
• LogD (pH = 7.4): -1.5857507
• Log P: -0.6630209
• Molar Refractivity: 95.8294 cm^3
• Polarizability: 36.62735 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: 0.8
• LOG S: -2.5
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5