(3aR,7aS)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 643234
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C14H15N3OS/c18-13(12-9-16-5-6-19-14(16)15-12)17-7-10-3-1-2-4-11(10)8-17/h1-2,5-6,9-11H,3-4,7-8H2/t10-,11+
• InChIKey: MXBFOSCDTJTHNS-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6762948
• LogD (pH = 7.4): 1.676326
• Log P: 1.6763264
• Molar Refractivity: 87.0128 cm^3
• Polarizability: 27.873495 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.62
• LOG S: -3.43
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 1