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

• ChemBase ID: 707270
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)CCCc1ccccc1)c1cnccc1
• Canonical SMILES: O=C1NC(=NC21CCN(CC2)CCCc1ccccc1)c1cccnc1
• InChI: InChI=1S/C21H24N4O/c26-20-21(24-19(23-20)18-9-4-12-22-16-18)10-14-25(15-11-21)13-5-8-17-6-2-1-3-7-17/h1-4,6-7,9,12,16H,5,8,10-11,13-15H2,(H,23,24,26)
• InChIKey: RUOCYHGIQMZLFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.963748
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0866629
• LogD (pH = 7.4): 0.3372566
• Log P: 2.2451448
• Molar Refractivity: 102.3996 cm^3
• Polarizability: 39.36069 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.48
• LOG S: -2.15
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 5