2-(4-methoxyphenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide

• ChemBase ID: 354048
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: N1(Cc2cnccc2)CCC2(OC(CNC(=O)Cc3ccc(cc3)OC)CC2)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCC2(O1)CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C24H31N3O3/c1-29-21-6-4-19(5-7-21)15-23(28)26-17-22-8-9-24(30-22)10-13-27(14-11-24)18-20-3-2-12-25-16-20/h2-7,12,16,22H,8-11,13-15,17-18H2,1H3,(H,26,28)
• InChIKey: KPLCOYFNZZGPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(4-methoxyphenyl)-N-{[8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}acetamide
• Synonyms: 2-(4-methoxyphenyl)-N-{[8-(3-pyridinylmethyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.405989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1829404
• LogD (pH = 7.4): 0.5613449
• Log P: 1.7460208
• Molar Refractivity: 116.5988 cm^3
• Polarizability: 45.603867 Å^3
• Polar Surface Area: 63.69 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: 2.9
• LOG S: -4.17
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6