8-[(3-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 552137
• Molecular Formular: C17H20FN3O4
• Molecular Mass: 349.3568032
• Monoisotopic Mass: 349.14378436
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1cc(F)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C17H20FN3O4/c1-20-14(22)10-13(15(23)24)17(20)5-7-21(8-6-17)16(25)19-12-4-2-3-11(18)9-12/h2-4,9,13H,5-8,10H2,1H3,(H,19,25)(H,23,24)
• InChIKey: CXOOECACZBCYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(3-fluorophenyl)carbamoyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[(3-fluorophenyl)amino]carbonyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9391909
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3173587
• LogD (pH = 7.4): -2.9423177
• Log P: 0.25058883
• Molar Refractivity: 88.2006 cm^3
• Polarizability: 33.004745 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.49
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2