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

• ChemBase ID: 554582
• Molecular Formular: C20H27FN2O3
• Molecular Mass: 362.4383832
• Monoisotopic Mass: 362.20057095
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1c(cc(cc1)F)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2C)F)CCC1=O
• InChI: InChI=1S/C20H27FN2O3/c1-15-12-17(21)3-2-16(15)13-19(26)22-8-6-20(7-9-22)5-4-18(25)23(14-20)10-11-24/h2-3,12,24H,4-11,13-14H2,1H3
• InChIKey: UWKVJQWTXVAKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.101968
• LogD (pH = 7.4): 1.1019683
• Log P: 1.1019683
• Molar Refractivity: 97.6932 cm^3
• Polarizability: 37.30834 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.14
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4