2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 843913
• Molecular Formular: C13H20N6O
• Molecular Mass: 276.3375
• Monoisotopic Mass: 276.16985929
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc[nH]c1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C13H20N6O/c1-18(2)12-16-11(20)13(17-12)3-5-19(6-4-13)8-10-7-14-9-15-10/h7,9H,3-6,8H2,1-2H3,(H,14,15)(H,16,17,20)
• InChIKey: IULFPLGZAKKDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-(1H-imidazol-4-ylmethyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.662692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0486996
• LogD (pH = 7.4): -1.216498
• Log P: -0.89837855
• Molar Refractivity: 75.8307 cm^3
• Polarizability: 28.724329 Å^3
• Polar Surface Area: 76.62 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: -1.03
• LOG S: -1.65
• Polar Surface Area: 76.62 Å^2
• Rotatable Bonds: 3