8-(2-phenylpropyl)-2-(pyridin-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 691728
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C1(=NC2(C(=O)N1)CCN(CC(c1ccccc1)C)CC2)c1cnccc1
• Canonical SMILES: CC(c1ccccc1)CN1CCC2(CC1)N=C(NC2=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c1-16(17-6-3-2-4-7-17)15-25-12-9-21(10-13-25)20(26)23-19(24-21)18-8-5-11-22-14-18/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,23,24,26)
• InChIKey: ICZQHLMKIYVHFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-phenylpropyl)-2-(pyridin-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 8-(2-phenylpropyl)-2-(pyridin-3-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 8-(2-phenylpropyl)-2-pyridin-3-yl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.96377
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1936954
• LogD (pH = 7.4): 0.17194918
• Log P: 2.165549
• Molar Refractivity: 102.2702 cm^3
• Polarizability: 39.359074 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.31
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 4