(3S,4S)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 833860
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: [C@@H]1([C@@H](CN(C(=O)Cc2sc(nc2C)C)C1)c1ncccc1)C(=O)O
• Canonical SMILES: Cc1sc(c(n1)C)CC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H19N3O3S/c1-10-15(24-11(2)19-10)7-16(21)20-8-12(13(9-20)17(22)23)14-5-3-4-6-18-14/h3-6,12-13H,7-9H2,1-2H3,(H,22,23)/t12-,13-/m1/s1
• InChIKey: VIDQPXKKGQFZQY-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.084392
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7322683
• LogD (pH = 7.4): -2.4222987
• Log P: -0.23261736
• Molar Refractivity: 88.5676 cm^3
• Polarizability: 34.269455 Å^3
• Polar Surface Area: 83.39 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: 0.78
• LOG S: -1.08
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4