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

• ChemBase ID: 837962
• Molecular Formular: C19H28N4O2S
• Molecular Mass: 376.51622
• Monoisotopic Mass: 376.19329716
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](CO)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: OC[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C19H28N4O2S/c24-14-15-7-6-10-22(15)13-16-17(20-19-23(16)11-12-26-19)18(25)21-8-4-2-1-3-5-9-21/h11-12,15,24H,1-10,13-14H2/t15-/m0/s1
• InChIKey: BVWMIERNPJPNQC-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111936
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.081562
• LogD (pH = 7.4): 1.6115489
• Log P: 1.8534573
• Molar Refractivity: 115.2799 cm^3
• Polarizability: 39.46798 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.42
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4