N-[(3,4-dimethoxyphenyl)methyl]-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}acetamide

• ChemBase ID: 528087
• Molecular Formular: C20H30N2O5
• Molecular Mass: 378.4626
• Monoisotopic Mass: 378.21547207
• SMILES: C12(CCN(CC(=O)NCc3cc(c(cc3)OC)OC)CC1)OCCCC2O
• Canonical SMILES: COc1cc(CNC(=O)CN2CCC3(CC2)OCCCC3O)ccc1OC
• InChI: InChI=1S/C20H30N2O5/c1-25-16-6-5-15(12-17(16)26-2)13-21-19(24)14-22-9-7-20(8-10-22)18(23)4-3-11-27-20/h5-6,12,18,23H,3-4,7-11,13-14H2,1-2H3,(H,21,24)
• InChIKey: QAIMIYQNIHLCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}acetamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}acetamide
• Synonyms: N-(3,4-dimethoxybenzyl)-2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.955984
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5620142
• LogD (pH = 7.4): -0.06386678
• Log P: 0.15443414
• Molar Refractivity: 102.1992 cm^3
• Polarizability: 40.074886 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.64
• LOG S: -4.21
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6