(3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 598446
• Molecular Formular: C14H13N5O3S
• Molecular Mass: 331.34972
• Monoisotopic Mass: 331.0739103
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ncc[nH]1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1C[C@H]([C@@H](C1)c1[nH]ccn1)C(=O)O
• InChI: InChI=1S/C14H13N5O3S/c20-12(10-7-18-3-4-23-14(18)17-10)19-5-8(9(6-19)13(21)22)11-15-1-2-16-11/h1-4,7-9H,5-6H2,(H,15,16)(H,21,22)/t8-,9-/m1/s1
• InChIKey: HIOFXRIJIZEPSP-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(1H-imidazol-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-(1H-imidazol-2-yl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0280986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4668576
• LogD (pH = 7.4): -2.3987496
• Log P: -1.4213129
• Molar Refractivity: 92.5348 cm^3
• Polarizability: 30.407495 Å^3
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -2.98
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 3