3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 449391
• Molecular Formular: C13H18N4O2S
• Molecular Mass: 294.37262
• Monoisotopic Mass: 294.11504684
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(sc1)CC
• Canonical SMILES: CCc1scc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C13H18N4O2S/c1-2-10-15-9(8-20-10)7-17-11(18)13(16-12(17)19)3-5-14-6-4-13/h8,14H,2-7H2,1H3,(H,16,19)
• InChIKey: JTEDPIOPNQGFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.180955
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.286354
• LogD (pH = 7.4): -2.5880177
• Log P: -0.3941459
• Molar Refractivity: 74.5054 cm^3
• Polarizability: 29.003004 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -1.87
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3