2-{9-[2-(4-fluorophenoxy)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl}propanoic acid

• ChemBase ID: 715461
• Molecular Formular: C20H27FN2O4
• Molecular Mass: 378.4377832
• Monoisotopic Mass: 378.19548557
• SMILES: N1(C(=O)CCC2(C1)CCN(CC2)CCOc1ccc(F)cc1)C(C(=O)O)C
• Canonical SMILES: OC(=O)C(N1CC2(CCN(CC2)CCOc2ccc(cc2)F)CCC1=O)C
• InChI: InChI=1S/C20H27FN2O4/c1-15(19(25)26)23-14-20(7-6-18(23)24)8-10-22(11-9-20)12-13-27-17-4-2-16(21)3-5-17/h2-5,15H,6-14H2,1H3,(H,25,26)
• InChIKey: PZVZEKNDDAGVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.752687
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8266201
• LogD (pH = 7.4): -0.83805764
• Log P: -0.8227653
• Molar Refractivity: 98.4973 cm^3
• Polarizability: 38.297756 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.05
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6