1-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane

• ChemBase ID: 515821
• Molecular Formular: C24H29FN4OS
• Molecular Mass: 440.5766632
• Monoisotopic Mass: 440.20461079
• SMILES: c1(c(n2c(n1)scc2)CN1C(c2ccc(cc2)F)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1Cc1c(nc2n1ccs2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C24H29FN4OS/c25-19-10-8-18(9-11-19)20-7-6-14-28(20)17-21-22(26-24-29(21)15-16-31-24)23(30)27-12-4-2-1-3-5-13-27/h8-11,15-16,20H,1-7,12-14,17H2
• InChIKey: GUMJGVBBMBVTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• IUPAC Traditional name: 1-(5-{[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl}imidazo[2,1-b][1,3]thiazole-6-carbonyl)azocane
• Synonyms: 6-(1-azocanylcarbonyl)-5-{[2-(4-fluorophenyl)-1-pyrrolidinyl]methyl}imidazo[2,1-b][1,3]thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9215147
• LogD (pH = 7.4): 4.271082
• Log P: 4.4107347
• Molar Refractivity: 133.8166 cm^3
• Polarizability: 46.239513 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -4.11
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4