N-benzyl-6-[(2E)-3-phenylprop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 492793
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: C12(C(C1)C(=O)NCc1ccccc1)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c27-22(12-11-19-7-3-1-4-8-19)26-15-13-24(14-16-26)17-21(24)23(28)25-18-20-9-5-2-6-10-20/h1-12,21H,13-18H2,(H,25,28)/b12-11+
• InChIKey: UEFXAMXOBDVMTK-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-6-[(2E)-3-phenylprop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-benzyl-6-[(2E)-3-phenylprop-2-enoyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-benzyl-6-[(2E)-3-phenyl-2-propenoyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.568313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1141524
• LogD (pH = 7.4): 3.1141534
• Log P: 3.1141534
• Molar Refractivity: 111.6104 cm^3
• Polarizability: 42.82139 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -5.63
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5