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

• ChemBase ID: 518603
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCCc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C25H28N2O2/c28-23(12-11-20-7-3-1-4-8-20)27-17-14-25(15-18-27)19-22(25)24(29)26-16-13-21-9-5-2-6-10-21/h1-12,22H,13-19H2,(H,26,29)/b12-11+
• InChIKey: YTHJGSFVLPKHOE-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.788098
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4028134
• LogD (pH = 7.4): 3.4028144
• Log P: 3.4028146
• Molar Refractivity: 116.3654 cm^3
• Polarizability: 44.668064 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.9
• LOG S: -6.17
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 6