2-amino-8-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 338312
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: n1n(cc(n1)CN1CCC2(N=C(NC2=O)N)CC1)c1ccccc1
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)Cc1nnn(c1)c1ccccc1)N
• InChI: InChI=1S/C16H19N7O/c17-15-18-14(24)16(19-15)6-8-22(9-7-16)10-12-11-23(21-20-12)13-4-2-1-3-5-13/h1-5,11H,6-10H2,(H3,17,18,19,24)
• InChIKey: HGFHOOCBUHUCKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-amino-8-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-amino-8-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.101739
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2787635
• LogD (pH = 7.4): 0.24364103
• Log P: 0.38544866
• Molar Refractivity: 89.5253 cm^3
• Polarizability: 34.405205 Å^3
• Polar Surface Area: 101.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.63
• LOG S: -2.11
• Polar Surface Area: 101.43 Å^2
• Rotatable Bonds: 3