1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 822354
• Molecular Formular: C26H33N5O2
• Molecular Mass: 447.57252
• Monoisotopic Mass: 447.26342532
• SMILES: C1(C2(C1)CCN(C(=O)Cn1nccc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cn1cccn1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H33N5O2/c32-24(21-31-13-5-11-27-31)29-14-9-26(10-15-29)20-23(26)25(33)30-18-16-28(17-19-30)12-4-8-22-6-2-1-3-7-22/h1-8,11,13,23H,9-10,12,14-21H2/b8-4+
• InChIKey: RDXGNSXCDRTROV-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octan-6-yl)-2-(pyrazol-1-yl)ethanone
• Synonyms: 1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-(1H-pyrazol-1-ylacetyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.49543318
• LogD (pH = 7.4): 1.4861025
• Log P: 1.5378675
• Molar Refractivity: 140.8619 cm^3
• Polarizability: 49.626453 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.83
• LOG S: -2.85
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 6