2-(dimethylamino)-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase ID: 615721
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1cc(Cn3nccc3)ccc1)CC2)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1cccc(c1)Cn1cccn1)C
• InChI: InChI=1S/C20H26N6O/c1-24(2)19-22-18(27)20(23-19)7-11-25(12-8-20)14-16-5-3-6-17(13-16)15-26-10-4-9-21-26/h3-6,9-10,13H,7-8,11-12,14-15H2,1-2H3,(H,22,23,27)
• InChIKey: XEFLMLAQRHWHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC Traditional name: 2-(dimethylamino)-8-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• Synonyms: 2-(dimethylamino)-8-[3-(1H-pyrazol-1-ylmethyl)benzyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.026829
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0617917
• LogD (pH = 7.4): -0.018139048
• Log P: 1.2909528
• Molar Refractivity: 116.9141 cm^3
• Polarizability: 40.04304 Å^3
• Polar Surface Area: 65.76 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: 0.91
• LOG S: -2.65
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 5