2-(2-hydroxyethyl)-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 708478
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(cc1)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C20H28N2O3/c1-16-2-4-17(5-3-16)14-19(25)21-10-8-20(9-11-21)7-6-18(24)22(15-20)12-13-23/h2-5,23H,6-15H2,1H3
• InChIKey: XJILTGMWUMPCJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-[2-(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-[(4-methylphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9592661
• LogD (pH = 7.4): 0.95926636
• Log P: 0.95926636
• Molar Refractivity: 97.4768 cm^3
• Polarizability: 37.613186 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.574229

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.97
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4