8-(2-ethoxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 407218
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COCC)CCC2)Cc1cnccc1
• Canonical SMILES: CCOCC(=O)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C19H27N3O3/c1-2-25-13-18(24)21-10-4-7-19(14-21)8-6-17(23)22(15-19)12-16-5-3-9-20-11-16/h3,5,9,11H,2,4,6-8,10,12-15H2,1H3
• InChIKey: JJRJCDUOYCXSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-ethoxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-ethoxyacetyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(ethoxyacetyl)-2-(3-pyridinylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.818932
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.07472728
• LogD (pH = 7.4): 0.14599206
• Log P: 0.14700171
• Molar Refractivity: 94.9251 cm^3
• Polarizability: 36.87468 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.58
• LOG S: -0.91
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5