(2E)-3-(4-methoxyphenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide

• ChemBase ID: 328183
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: C12(OC(CNC(=O)/C=C/c3ccc(cc3)OC)CC2)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCC1CCC2(O1)CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C28H36N2O3/c1-32-25-12-9-24(10-13-25)11-14-27(31)29-22-26-15-16-28(33-26)17-20-30(21-18-28)19-5-8-23-6-3-2-4-7-23/h2-4,6-7,9-14,26H,5,8,15-22H2,1H3,(H,29,31)/b14-11+
• InChIKey: YSQUYYXMBAXAIO-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}prop-2-enamide
• Synonyms: (2E)-3-(4-methoxyphenyl)-N-{[8-(3-phenylpropyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.654295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8136005
• LogD (pH = 7.4): 2.018432
• Log P: 4.2220154
• Molar Refractivity: 133.806 cm^3
• Polarizability: 51.80259 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.88
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8