2-{9-[(2,3-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 685421
• Molecular Formular: C19H24F2N2O3
• Molecular Mass: 366.4022664
• Monoisotopic Mass: 366.17549908
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(c(F)ccc1)F)CC2)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)Cc2cccc(c2F)F)CCC1=O)C
• InChI: InChI=1S/C19H24F2N2O3/c1-13(18(25)26)23-12-19(6-5-16(23)24)7-9-22(10-8-19)11-14-3-2-4-15(20)17(14)21/h2-4,13H,5-12H2,1H3,(H,25,26)
• InChIKey: GTIGXHGCROYRLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{9-[(2,3-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• IUPAC Traditional name: 2-{9-[(2,3-difluorophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid
• Synonyms: 2-[9-(2,3-difluorobenzyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6891477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58138674
• LogD (pH = 7.4): -0.74011153
• Log P: -0.5835094
• Molar Refractivity: 92.7741 cm^3
• Polarizability: 35.488407 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: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.54
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4