3-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 622683
• Molecular Formular: C12H18N6O2
• Molecular Mass: 278.31032
• Monoisotopic Mass: 278.14912385
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCn1ncnc1
• Canonical SMILES: O=C1NC2(C(=O)N1CCCn1ncnc1)CCNCC2
• InChI: InChI=1S/C12H18N6O2/c19-10-12(2-4-13-5-3-12)16-11(20)18(10)7-1-6-17-9-14-8-15-17/h8-9,13H,1-7H2,(H,16,20)
• InChIKey: BJIFTURZUYQJSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[3-(1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[3-(1H-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.233045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.9711766
• LogD (pH = 7.4): -4.273371
• Log P: -2.0532799
• Molar Refractivity: 83.1709 cm^3
• Polarizability: 27.25061 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.19
• LOG S: -1.52
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 4