1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 776364
• Molecular Formular: C19H19N3O2S
• Molecular Mass: 353.43806
• Monoisotopic Mass: 353.11979786
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(c3c(CC2O)cccc3)CC1
• Canonical SMILES: OC1Cc2c(C31CCN(CC3)C(=O)c1cn3c(n1)scc3)cccc2
• InChI: InChI=1S/C19H19N3O2S/c23-16-11-13-3-1-2-4-14(13)19(16)5-7-21(8-6-19)17(24)15-12-22-9-10-25-18(22)20-15/h1-4,9-10,12,16,23H,5-8,11H2
• InChIKey: NMYAPVOZXMARGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: 1'-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8671827
• LogD (pH = 7.4): 1.8672138
• Log P: 1.8672142
• Molar Refractivity: 108.0274 cm^3
• Polarizability: 36.403107 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.18
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 1