(3aR,5R,6S,7aS)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 820897
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C14H17N3O3S/c18-11-3-8-5-17(6-9(8)4-12(11)19)13(20)10-7-16-1-2-21-14(16)15-10/h1-2,7-9,11-12,18-19H,3-6H2/t8-,9+,11+,12-
• InChIKey: DZIBRUCXKHJHNH-CDJYRKNRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.42340574
• LogD (pH = 7.4): -0.42337462
• Log P: -0.4233741
• Molar Refractivity: 88.9272 cm^3
• Polarizability: 29.452324 Å^3
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.0
• LOG S: -2.75
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 1