6-(cyclopent-1-ene-1-carbonyl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane

• ChemBase ID: 426531
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: C1(C2(C1)CCN(C(=O)C1=CCCC1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1=CCCC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H35N3O2/c31-25(23-10-4-5-11-23)29-15-12-27(13-16-29)21-24(27)26(32)30-19-17-28(18-20-30)14-6-9-22-7-2-1-3-8-22/h1-3,6-10,24H,4-5,11-21H2/b9-6+
• InChIKey: REBZGZZJJQRCOM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(cyclopent-1-ene-1-carbonyl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• IUPAC Traditional name: 6-(cyclopent-1-ene-1-carbonyl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}-6-azaspiro[2.5]octane
• Synonyms: 6-(1-cyclopenten-1-ylcarbonyl)-1-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}carbonyl)-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9124302
• LogD (pH = 7.4): 2.9029903
• Log P: 2.9547539
• Molar Refractivity: 129.9367 cm^3
• Polarizability: 49.62862 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.22
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 5