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

• ChemBase ID: 541709
• Molecular Formular: C26H35N3O3
• Molecular Mass: 437.5744
• Monoisotopic Mass: 437.267842
• SMILES: C1(C2(C1)CCN(C(=O)C1OCCC1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)C1CCCO1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H35N3O3/c30-24(29-17-15-27(16-18-29)12-4-8-21-6-2-1-3-7-21)22-20-26(22)10-13-28(14-11-26)25(31)23-9-5-19-32-23/h1-4,6-8,22-23H,5,9-20H2/b8-4+
• InChIKey: KRCUNLWBPDWBSI-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.953144
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83674276
• LogD (pH = 7.4): 1.8273013
• Log P: 1.8790649
• Molar Refractivity: 126.1993 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: 1.88
• LOG S: -2.05
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5