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

• ChemBase ID: 333236
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C1(C2(C1)CCN(C(=O)C1COCC1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1COCC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H35N3O3/c30-24(22-8-18-32-20-22)28-12-9-26(10-13-28)19-23(26)25(31)29-16-14-27(15-17-29)11-4-7-21-5-2-1-3-6-21/h1-7,22-23H,8-20H2/b7-4+
• InChIKey: IDEUQARRUFRYKP-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.525455
• LogD (pH = 7.4): 1.5160136
• Log P: 1.5677773
• Molar Refractivity: 126.4553 cm^3
• Polarizability: 48.712482 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -1.84
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5