(1S,4S)-2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 316472
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(c(n2c(n1)scc2)CN1[C@@H]2C[C@@H](C1)CC2)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1C[C@@H]3C[C@@H]1CC3)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C20H28N4OS/c25-19(22-8-4-2-1-3-5-9-22)18-17(24-10-11-26-20(24)21-18)14-23-13-15-6-7-16(23)12-15/h10-11,15-16H,1-9,12-14H2/t15-,16-/m0/s1
• InChIKey: WAGMNUGWVQHZDV-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: 5-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75780463
• LogD (pH = 7.4): 2.4443192
• Log P: 2.879568
• Molar Refractivity: 116.3286 cm^3
• Polarizability: 39.941273 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -4.36
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3