2-[9-(4-fluoro-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

• ChemBase ID: 542722
• Molecular Formular: C20H25FN2O4
• Molecular Mass: 376.4219032
• Monoisotopic Mass: 376.17983551
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1c(cc(cc1)F)C)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)C(=O)c2ccc(cc2C)F)CCC1=O)C
• InChI: InChI=1S/C20H25FN2O4/c1-13-11-15(21)3-4-16(13)18(25)22-9-7-20(8-10-22)6-5-17(24)23(12-20)14(2)19(26)27/h3-4,11,14H,5-10,12H2,1-2H3,(H,26,27)
• InChIKey: XYDBUWPVUKPDMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(4-fluoro-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• IUPAC Traditional name: 2-[9-(4-fluoro-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
• Synonyms: 2-[9-(4-fluoro-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -3.06

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.8155541
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17146122
• LogD (pH = 7.4): -1.3965261
• Log P: 1.8586525
• Molar Refractivity: 97.928 cm^3
• Polarizability: 37.050198 Å^3
• Polar Surface Area: 77.92 Å^2