1-(benzyloxy)-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 484232
• Molecular Formular: C20H23N3O3S2
• Molecular Mass: 417.54492
• Monoisotopic Mass: 417.11808361
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC2(N(C(=O)CC2)OCc2ccccc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC2(CC1)CCC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C20H23N3O3S2/c1-27-19-21-16(14-28-19)18(25)22-11-9-20(10-12-22)8-7-17(24)23(20)26-13-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: ALYXLZJAKASVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-(benzyloxy)-8-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-(benzyloxy)-8-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9083967
• LogD (pH = 7.4): 2.9083967
• Log P: 2.9083967
• Molar Refractivity: 110.4684 cm^3
• Polarizability: 42.521294 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.26
• LOG S: -3.32
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5