(3S,4S)-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 657663
• Molecular Formular: C15H21N3O3S
• Molecular Mass: 323.41054
• Monoisotopic Mass: 323.13036255
• SMILES: N1(C(=O)Cc2n3c(=NCC3)sc2)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C15H21N3O3S/c1-2-3-10-7-17(8-12(10)14(20)21)13(19)6-11-9-22-15-16-4-5-18(11)15/h9-10,12H,2-8H2,1H3,(H,20,21)/t10-,12-/m1/s1
• InChIKey: KYYYHYKABMLDNE-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)-4-propylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-4-propylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8921635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0141342
• LogD (pH = 7.4): -2.195123
• Log P: -0.95987207
• Molar Refractivity: 85.9816 cm^3
• Polarizability: 32.660286 Å^3
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.0
• LOG S: -2.41
• Polar Surface Area: 73.21 Å^2
• Rotatable Bonds: 5