8-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 779754
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: c1(ncc(s1)CN1CCC2(CC(=O)NC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ncc(s1)CN1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C19H23N3O2S/c1-24-15-4-2-3-14(9-15)18-20-11-16(25-18)12-22-7-5-19(6-8-22)10-17(23)21-13-19/h2-4,9,11H,5-8,10,12-13H2,1H3,(H,21,23)
• InChIKey: JHYLBSAGYLMXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.332185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1070955
• LogD (pH = 7.4): 0.6395373
• Log P: 1.7892724
• Molar Refractivity: 108.8224 cm^3
• Polarizability: 38.747795 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.91
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4