N-({8-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 362834
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: N1(Cc2cc(c(cc2)O)OCC)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)OCC)O
• InChI: InChI=1S/C21H32N2O5/c1-3-27-19-12-16(4-5-18(19)24)14-23-10-8-21(9-11-23)7-6-17(28-21)13-22-20(25)15-26-2/h4-5,12,17,24H,3,6-11,13-15H2,1-2H3,(H,22,25)
• InChIKey: KGYPKPNIQWWOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• IUPAC Traditional name: N-({8-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-methoxyacetamide
• Synonyms: N-{[8-(3-ethoxy-4-hydroxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.931178
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8053879
• LogD (pH = 7.4): -0.04476394
• Log P: 0.85826397
• Molar Refractivity: 107.2167 cm^3
• Polarizability: 41.91193 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.32
• LOG S: -3.07
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 5