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

• ChemBase ID: 766572
• Molecular Formular: C29H38N2O4
• Molecular Mass: 478.62302
• Monoisotopic Mass: 478.28315771
• SMILES: C12(OC(CNC(=O)/C=C/c3cc(c(cc3)OC)OC)CC2)CCN(CC1)CCCc1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC2CCC3(O2)CCN(CC3)CCCc2ccccc2)ccc1OC
• InChI: InChI=1S/C29H38N2O4/c1-33-26-12-10-24(21-27(26)34-2)11-13-28(32)30-22-25-14-15-29(35-25)16-19-31(20-17-29)18-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-13,21,25H,6,9,14-20,22H2,1-2H3,(H,30,32)/b13-11+
• InChIKey: YXBXWFUPEPGJPV-ACCUITESSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.510757
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.65592927
• LogD (pH = 7.4): 1.8607607
• Log P: 4.064344
• Molar Refractivity: 140.2692 cm^3
• Polarizability: 54.31081 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.86
• LOG S: -6.84
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8