3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,9-diazaspiro[5.5]undecane

• ChemBase ID: 516052
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CCC2(CC1)CCNCC2
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C15H20N4OS/c20-13(12-11-19-9-10-21-14(19)17-12)18-7-3-15(4-8-18)1-5-16-6-2-15/h9-11,16H,1-8H2
• InChIKey: VHFBQXYNNJOIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,9-diazaspiro[5.5]undecane
• IUPAC Traditional name: 3-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3,9-diazaspiro[5.5]undecane
• Synonyms: 3-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3,9-diazaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4563937
• LogD (pH = 7.4): -1.9831644
• Log P: 0.7745816
• Molar Refractivity: 94.4081 cm^3
• Polarizability: 31.483372 Å^3
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -2.73
• Polar Surface Area: 49.64 Å^2
• Rotatable Bonds: 1