(3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase ID: 768194
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C14H18N4O3S/c19-12-9-18(8-11(12)16-1-4-21-5-2-16)13(20)10-7-17-3-6-22-14(17)15-10/h3,6-7,11-12,19H,1-2,4-5,8-9H2/t11-,12-/m0/s1
• InChIKey: GQAUJFIVWCSEPL-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94814277
• LogD (pH = 7.4): -0.47589007
• Log P: -0.46485525
• Molar Refractivity: 92.7695 cm^3
• Polarizability: 31.04925 Å^3
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.18
• Polar Surface Area: 70.31 Å^2
• Rotatable Bonds: 2