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

• ChemBase ID: 410688
• Molecular Formular: C21H32N2O5
• Molecular Mass: 392.48918
• Monoisotopic Mass: 392.23112213
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CCC2(OC(CNC(=O)COC)CC2)CC1
• Canonical SMILES: COCC(=O)NCC1CCC2(O1)CCN(CC2)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H32N2O5/c1-25-15-20(24)22-13-17-6-7-21(28-17)8-10-23(11-9-21)14-16-4-5-18(26-2)19(12-16)27-3/h4-5,12,17H,6-11,13-15H2,1-3H3,(H,22,24)
• InChIKey: JSZKKOZLGMIULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.161906
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0159092
• LogD (pH = 7.4): -0.25382027
• Log P: 0.79756063
• Molar Refractivity: 106.9504 cm^3
• Polarizability: 41.98243 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.27
• LOG S: -2.43
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5