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

• ChemBase ID: 739190
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCc1ccc(cc1)O)CCC2)CCO
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)CCc2ccc(cc2)O)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c23-13-12-22-15-20(10-8-19(22)26)9-1-11-21(14-20)18(25)7-4-16-2-5-17(24)6-3-16/h2-3,5-6,23-24H,1,4,7-15H2
• InChIKey: QPTKKVICHGUWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74271256
• LogD (pH = 7.4): 0.73938066
• Log P: 0.7427558
• Molar Refractivity: 98.8635 cm^3
• Polarizability: 38.31112 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.91
• LOG S: -2.02
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 5