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

• ChemBase ID: 853355
• Molecular Formular: C11H14N4O2S
• Molecular Mass: 266.31946
• Monoisotopic Mass: 266.08374671
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nccs1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1nccs1)CCNCC2
• InChI: InChI=1S/C11H14N4O2S/c16-9-11(1-3-12-4-2-11)14-10(17)15(9)7-8-13-5-6-18-8/h5-6,12H,1-4,7H2,(H,14,17)
• InChIKey: MNTYWQGSEYPLOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.117665
• LogD (pH = 7.4): -3.419477
• Log P: -1.3206965
• Molar Refractivity: 65.287 cm^3
• Polarizability: 25.43139 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: 0.55
• LOG S: -1.61
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 2