2-(2-hydroxyethyl)-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 500618
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2cccc(c2)O)CCC1=O
• InChI: InChI=1S/C19H26N2O4/c22-11-10-21-14-19(5-4-17(21)24)6-8-20(9-7-19)18(25)13-15-2-1-3-16(23)12-15/h1-3,12,22-23H,4-11,13-14H2
• InChIKey: NUCBAVDFPKRFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-[(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.14222965
• LogD (pH = 7.4): 0.13834251
• Log P: 0.14227962
• Molar Refractivity: 94.4165 cm^3
• Polarizability: 36.473812 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: 0.27
• LOG S: -2.69
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 4