N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide

• ChemBase ID: 619202
• Molecular Formular: C26H33N3O6
• Molecular Mass: 483.55672
• Monoisotopic Mass: 483.23693579
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC3(CC2)CCC(O3)CNC(=O)c2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C26H33N3O6/c1-32-21-14-18(15-22(33-2)24(21)34-3)16-23(30)29-12-9-26(10-13-29)8-7-19(35-26)17-28-25(31)20-6-4-5-11-27-20/h4-6,11,14-15,19H,7-10,12-13,16-17H2,1-3H3,(H,28,31)
• InChIKey: BPROHQPCFYGTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-({8-[2-(3,4,5-trimethoxyphenyl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548863
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1731069
• LogD (pH = 7.4): 1.1731241
• Log P: 1.1731243
• Molar Refractivity: 129.4823 cm^3
• Polarizability: 50.16449 Å^3
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.75
• LOG S: -5.76
• Polar Surface Area: 99.22 Å^2
• Rotatable Bonds: 5