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

• ChemBase ID: 582927
• Molecular Formular: C17H20FN3O4
• Molecular Mass: 349.3568032
• Monoisotopic Mass: 349.14378436
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)NCc1cc(F)ccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)NCc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H20FN3O4/c18-12-3-1-2-11(8-12)10-19-16(25)21-6-4-17(5-7-21)13(15(23)24)9-14(22)20-17/h1-3,8,13H,4-7,9-10H2,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: SAYCOBQUIUPHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1011405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6788391
• LogD (pH = 7.4): -3.3644059
• Log P: -0.26618257
• Molar Refractivity: 86.3581 cm^3
• Polarizability: 33.013428 Å^3
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.18
• LOG S: -2.9
• Polar Surface Area: 98.74 Å^2
• Rotatable Bonds: 3