(2S,4S)-4-(2-propyl-1,3-thiazole-4-amido)pyrrolidine-2-carboxylic acid

• ChemBase ID: 517200
• Molecular Formular: C12H17N3O3S
• Molecular Mass: 283.34668
• Monoisotopic Mass: 283.09906242
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@@H]1CN[C@@H](C1)C(=O)O
• InChI: InChI=1S/C12H17N3O3S/c1-2-3-10-15-9(6-19-10)11(16)14-7-4-8(12(17)18)13-5-7/h6-8,13H,2-5H2,1H3,(H,14,16)(H,17,18)/t7-,8-/m0/s1
• InChIKey: BZXFIIOQKOEUKN-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(2-propyl-1,3-thiazole-4-amido)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-(2-propyl-1,3-thiazole-4-amido)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-{[(2-propyl-1,3-thiazol-4-yl)carbonyl]amino}-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3930357
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8373883
• LogD (pH = 7.4): -1.8377161
• Log P: -1.837378
• Molar Refractivity: 69.659 cm^3
• Polarizability: 27.040628 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.02
• LOG S: -4.63
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 5