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

• ChemBase ID: 609785
• Molecular Formular: C25H31N3O5
• Molecular Mass: 453.53074
• Monoisotopic Mass: 453.22637111
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3ncccc3)CC2)CC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccn1)OC
• InChI: InChI=1S/C25H31N3O5/c1-31-19-6-7-22(32-2)18(15-19)16-23(29)28-13-10-25(11-14-28)9-8-20(33-25)17-27-24(30)21-5-3-4-12-26-21/h3-7,12,15,20H,8-11,13-14,16-17H2,1-2H3,(H,27,30)
• InChIKey: TXXUEPUXWPQVSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.548863
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3307782
• LogD (pH = 7.4): 1.3307953
• Log P: 1.3307955
• Molar Refractivity: 123.0191 cm^3
• Polarizability: 47.623905 Å^3
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.46
• LOG S: -5.54
• Polar Surface Area: 89.99 Å^2
• Rotatable Bonds: 5