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

• ChemBase ID: 405883
• Molecular Formular: C29H35N3O3
• Molecular Mass: 473.6065
• Monoisotopic Mass: 473.267842
• SMILES: C1(C2(C1)CCN(Cc1c3OCOc3ccc1)CC2)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1cccc2c1OCO2)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C29H35N3O3/c33-28(32-18-16-30(17-19-32)13-5-8-23-6-2-1-3-7-23)25-20-29(25)11-14-31(15-12-29)21-24-9-4-10-26-27(24)35-22-34-26/h1-10,25H,11-22H2/b8-5+
• InChIKey: GTEKXJAFMKPYDY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.033423964
• LogD (pH = 7.4): 2.7896109
• Log P: 3.5562449
• Molar Refractivity: 138.5679 cm^3
• Polarizability: 53.76306 Å^3
• Polar Surface Area: 45.25 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: 3.72
• LOG S: -2.52
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 6