8-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 707671
• Molecular Formular: C18H21FN2O3
• Molecular Mass: 332.3693432
• Monoisotopic Mass: 332.15362076
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)C/C=C/c1ccc(F)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C/C=C/c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H21FN2O3/c19-14-5-3-13(4-6-14)2-1-9-21-10-7-18(8-11-21)15(17(23)24)12-16(22)20-18/h1-6,15H,7-12H2,(H,20,22)(H,23,24)/b2-1+
• InChIKey: LHMPJNAHJUJYRW-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9599311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4940417
• LogD (pH = 7.4): -1.5499227
• Log P: -1.4890366
• Molar Refractivity: 88.8321 cm^3
• Polarizability: 33.743755 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.99
• LOG S: -2.47
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4