(3S,4S)-1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 366188
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ncccc2)C(=O)O)nc(sc1)C
• Canonical SMILES: Cc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C15H15N3O3S/c1-9-17-13(8-22-9)14(19)18-6-10(11(7-18)15(20)21)12-4-2-3-5-16-12/h2-5,8,10-11H,6-7H2,1H3,(H,20,21)/t10-,11-/m1/s1
• InChIKey: XYZOSUBPLVBCES-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8382113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8160286
• LogD (pH = 7.4): -2.4374638
• Log P: -0.10401349
• Molar Refractivity: 79.7686 cm^3
• Polarizability: 30.501698 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -0.94
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3