1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase ID: 613517
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: c12nc(CC(=O)N3CCC4([C@@H](C[C@@H]4OCCO)O)CC3)cn1ccs2
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1cn2c(n1)scc2)O
• InChI: InChI=1S/C17H23N3O4S/c21-6-7-24-14-10-13(22)17(14)1-3-19(4-2-17)15(23)9-12-11-20-5-8-25-16(20)18-12/h5,8,11,13-14,21-22H,1-4,6-7,9-10H2/t13-,14+/m1/s1
• InChIKey: RCIVJBGBOJZEKV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC Traditional name: 1-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546913
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7193866
• LogD (pH = 7.4): -0.7060307
• Log P: -0.70585763
• Molar Refractivity: 104.059 cm^3
• Polarizability: 35.86403 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.34
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5