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

• ChemBase ID: 776813
• Molecular Formular: C22H33N5O2S
• Molecular Mass: 431.59472
• Monoisotopic Mass: 431.23549632
• SMILES: c1(c(n2c(n1)scc2)CN(CC1NC(=O)CC1)C(C)C)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C1CCC(N1)CN(C(C)C)Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C22H33N5O2S/c1-16(2)26(14-17-8-9-19(28)23-17)15-18-20(24-22-27(18)12-13-30-22)21(29)25-10-6-4-3-5-7-11-25/h12-13,16-17H,3-11,14-15H2,1-2H3,(H,23,28)
• InChIKey: JAGVTRREYWOPKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[6-(azocane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[{[6-(1-azocanylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.034239918
• LogD (pH = 7.4): 1.7220771
• Log P: 2.1600106
• Molar Refractivity: 130.9029 cm^3
• Polarizability: 45.58032 Å^3
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -1.46
• Polar Surface Area: 69.95 Å^2
• Rotatable Bonds: 5