2-(3-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenoxy)acetamide

• ChemBase ID: 646557
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)c1cc(OCC(=O)N)ccc1
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)c2cccc(c2)OCC(=O)N)CCC1=O
• InChI: InChI=1S/C20H27N3O4/c1-2-22-14-20(7-6-18(22)25)8-10-23(11-9-20)19(26)15-4-3-5-16(12-15)27-13-17(21)24/h3-5,12H,2,6-11,13-14H2,1H3,(H2,21,24)
• InChIKey: AMTAWRUEZOXNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenoxy)acetamide
• IUPAC Traditional name: 2-(3-{2-ethyl-3-oxo-2,9-diazaspiro[5.5]undecane-9-carbonyl}phenoxy)acetamide
• Synonyms: 2-{3-[(2-ethyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)carbonyl]phenoxy}acetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.02595867
• LogD (pH = 7.4): 0.025958972
• Log P: 0.025958968
• Molar Refractivity: 101.2105 cm^3
• Polarizability: 38.774837 Å^3
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.112124
• H Acceptors: 4
• H Donor: 1

供应商提供(Chembridge)

• Log P: 0.36
• LOG S: -2.23
• Polar Surface Area: 92.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1