1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 370439
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c12nc(CC(=O)N3CCC4(c5c(CC4O)cccc5)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCC2(CC1)C(O)Cc1c2cccc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C20H21N3O2S/c24-17-11-14-3-1-2-4-16(14)20(17)5-7-22(8-6-20)18(25)12-15-13-23-9-10-26-19(23)21-15/h1-4,9-10,13,17,24H,5-8,11-12H2
• InChIKey: JFJXIPSHSZIUGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-{2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: 1'-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8339188
• LogD (pH = 7.4): 1.8472074
• Log P: 1.8473796
• Molar Refractivity: 112.0788 cm^3
• Polarizability: 38.439888 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.4
• LOG S: -4.78
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2