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

• ChemBase ID: 635257
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1c3c(non3)ccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cccc2c1non2)C
• InChI: InChI=1S/C16H20N6O2/c1-21(2)15-17-14(23)16(18-15)6-8-22(9-7-16)10-11-4-3-5-12-13(11)20-24-19-12/h3-5H,6-10H2,1-2H3,(H,17,18,23)
• InChIKey: LLOAQVJPQSPBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026823
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6916504
• LogD (pH = 7.4): -0.69780076
• Log P: 0.48864225
• Molar Refractivity: 89.4749 cm^3
• Polarizability: 34.537468 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.82
• LOG S: -2.29
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 3