6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 320495
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: C12(C(C1)C(=O)NCCc1ccccc1)CCN(C(=O)/C=C/c1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CCC3(CC2)CC3C(=O)NCCc2ccccc2)ccc1OC
• InChI: InChI=1S/C27H32N2O4/c1-32-23-10-8-21(18-24(23)33-2)9-11-25(30)29-16-13-27(14-17-29)19-22(27)26(31)28-15-12-20-6-4-3-5-7-20/h3-11,18,22H,12-17,19H2,1-2H3,(H,28,31)/b11-9+
• InChIKey: ZNOLUZBJTOBYBI-PKNBQFBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-N-(2-phenylethyl)-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.790591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.087471
• LogD (pH = 7.4): 3.087472
• Log P: 3.087472
• Molar Refractivity: 129.2918 cm^3
• Polarizability: 49.688026 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -5.97
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6