methyl (2S)-1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 786818
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)OC)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H28N4O3S/c1-27-19(26)15-8-7-11-23(15)14-16-17(21-20-24(16)12-13-28-20)18(25)22-9-5-3-2-4-6-10-22/h12-13,15H,2-11,14H2,1H3/t15-/m0/s1
• InChIKey: JHULIXKVZASNTI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-{[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl 1-{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1092381
• LogD (pH = 7.4): 2.316231
• Log P: 2.3196259
• Molar Refractivity: 119.9164 cm^3
• Polarizability: 41.48127 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.5
• LOG S: -2.53
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4