N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide

• ChemBase ID: 574081
• Molecular Formular: C19H28N4OS
• Molecular Mass: 360.51682
• Monoisotopic Mass: 360.19838254
• SMILES: c12nc(cn1ccs2)CC(=O)N[C@@H]1[C@H](NC2CCCCCCC2)CC1
• Canonical SMILES: O=C(Cc1nc2n(c1)ccs2)N[C@H]1CC[C@H]1NC1CCCCCCC1
• InChI: InChI=1S/C19H28N4OS/c24-18(12-15-13-23-10-11-25-19(23)21-15)22-17-9-8-16(17)20-14-6-4-2-1-3-5-7-14/h10-11,13-14,16-17,20H,1-9,12H2,(H,22,24)/t16-,17+/m1/s1
• InChIKey: BIJKOAMSQCIPHC-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetamide
• Synonyms: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.15061423
• LogD (pH = 7.4): 0.5519783
• Log P: 3.082919
• Molar Refractivity: 110.9889 cm^3
• Polarizability: 39.031933 Å^3
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.44
• LOG S: -4.77
• Polar Surface Area: 58.43 Å^2
• Rotatable Bonds: 5