2-ethyl-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 857340
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)COc1c(O)cccc1)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)COc2ccccc2O)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c1-2-20-13-19(10-8-17(20)23)9-5-11-21(14-19)18(24)12-25-16-7-4-3-6-15(16)22/h3-4,6-7,22H,2,5,8-14H2,1H3
• InChIKey: HUDDQYUEVGNLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[2-(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[(2-hydroxyphenoxy)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.925739
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0276444
• LogD (pH = 7.4): 1.026377
• Log P: 1.0276608
• Molar Refractivity: 93.959 cm^3
• Polarizability: 36.53324 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.57
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4