3-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 401863
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1scnc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1scnc1)CCNCC2
• InChI: InChI=1S/C11H14N4O2S/c16-9-11(1-3-12-4-2-11)14-10(17)15(9)6-8-5-13-7-18-8/h5,7,12H,1-4,6H2,(H,14,17)
• InChIKey: YHBZYSGJYNOTRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(1,3-thiazol-5-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.971599
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0582733
• LogD (pH = 7.4): -3.3602026
• Log P: -1.261374
• Molar Refractivity: 65.7441 cm^3
• Polarizability: 25.430595 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.59
• LOG S: -1.95
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2