3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 685378
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: c12nc(CC(=O)N3CCC4(CC3)CCC(=O)NCC4)cn1ccs2
• Canonical SMILES: O=C1NCCC2(CC1)CCN(CC2)C(=O)Cc1nc2n(c1)ccs2
• InChI: InChI=1S/C17H22N4O2S/c22-14-1-2-17(3-6-18-14)4-7-20(8-5-17)15(23)11-13-12-21-9-10-24-16(21)19-13/h9-10,12H,1-8,11H2,(H,18,22)
• InChIKey: LEMLCRMNOBQCBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.330162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39329475
• LogD (pH = 7.4): 0.40661475
• Log P: 0.40678737
• Molar Refractivity: 103.084 cm^3
• Polarizability: 35.082695 Å^3
• Polar Surface Area: 66.71 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: 0.87
• LOG S: -2.47
• Polar Surface Area: 66.71 Å^2
• Rotatable Bonds: 2