[(3R,4R)-4-(azepan-1-ylmethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl]methanol

• ChemBase ID: 745394
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H26N4O2S/c23-13-15-11-22(10-14(15)9-20-5-3-1-2-4-6-20)17(24)16-12-21-7-8-25-18(21)19-16/h7-8,12,14-15,23H,1-6,9-11,13H2/t14-,15-/m1/s1
• InChIKey: XEOCBZDKOCANDR-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(azepan-1-ylmethyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.596022
• LogD (pH = 7.4): -1.4499354
• Log P: 0.82627416
• Molar Refractivity: 110.626 cm^3
• Polarizability: 37.636253 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: 4
• H Donor: 1
• Log P: 1.69
• LOG S: -3.29
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 4