3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 366657
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: c12nc(CC(=O)N3CCC4(C(=O)NCCCN4C)CC3)cn1ccs2
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)CCCNC2=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H23N5O2S/c1-20-6-2-5-18-15(24)17(20)3-7-21(8-4-17)14(23)11-13-12-22-9-10-25-16(22)19-13/h9-10,12H,2-8,11H2,1H3,(H,18,24)
• InChIKey: YFLGAXOUWMCWLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.021331
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7524405
• LogD (pH = 7.4): -1.0189066
• Log P: -0.5046363
• Molar Refractivity: 107.2544 cm^3
• Polarizability: 36.612194 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.98
• LOG S: -2.67
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 2