2-(2-hydroxyethyl)-8-[2-(4-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 831486
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)Cc2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c22-11-10-21-14-19(8-6-17(21)24)7-1-9-20(13-19)18(25)12-15-2-4-16(23)5-3-15/h2-5,22-23H,1,6-14H2
• InChIKey: FOHJRAPBDXGGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-[2-(4-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[2-(4-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[(4-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29814336
• LogD (pH = 7.4): 0.2947501
• Log P: 0.2981871
• Molar Refractivity: 94.2625 cm^3
• Polarizability: 36.473785 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -1.49
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4