1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one

• ChemBase ID: 732944
• Molecular Formular: C22H27FN4OS
• Molecular Mass: 414.5393832
• Monoisotopic Mass: 414.18896072
• SMILES: c12=NCCn1c(CC(=O)N1CC3(CN(Cc4ccc(F)cc4)CCC3)CC1)cs2
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C22H27FN4OS/c23-18-4-2-17(3-5-18)13-25-9-1-6-22(15-25)7-10-26(16-22)20(28)12-19-14-29-21-24-8-11-27(19)21/h2-5,14H,1,6-13,15-16H2
• InChIKey: PITXUUHWSSCJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{7-[(4-fluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}ethanone
• Synonyms: 2-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-7-(4-fluorobenzyl)-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.85
• LOG S: -4.54

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2987914
• LogD (pH = 7.4): 1.0894982
• Log P: 2.0055923
• Molar Refractivity: 116.2917 cm^3
• Polarizability: 43.98247 Å^3
• Polar Surface Area: 39.15 Å^2