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

• ChemBase ID: 364684
• Molecular Formular: C26H38N2O5
• Molecular Mass: 458.59032
• Monoisotopic Mass: 458.27807233
• SMILES: N1(C(=O)Cc2cc(c(cc2)OC)OC)CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C26H38N2O5/c1-31-22-9-8-19(16-23(22)32-2)17-24(29)28-14-12-26(13-15-28)11-10-21(33-26)18-27-25(30)20-6-4-3-5-7-20/h8-9,16,20-21H,3-7,10-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: BGVRTPMIWWIOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.717825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.421945
• LogD (pH = 7.4): 2.4219453
• Log P: 2.4219453
• Molar Refractivity: 126.0797 cm^3
• Polarizability: 49.44921 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.81
• LOG S: -5.53
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5