7-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 860939
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CN(Cc1ccc(F)cc1)C)CC2
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CC(=O)NC2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c1-20(9-12-2-4-13(18)5-3-12)10-15(23)21-7-6-17(11-21)8-14(22)19-16(17)24/h2-5H,6-11H2,1H3,(H,19,22,24)
• InChIKey: YPSWPJWWPMGAHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(2-{[(4-fluorophenyl)methyl](methyl)amino}acetyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[N-(4-fluorobenzyl)-N-methylglycyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110647
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5207826
• LogD (pH = 7.4): -0.11854058
• Log P: 0.045539394
• Molar Refractivity: 85.656 cm^3
• Polarizability: 32.877754 Å^3
• Polar Surface Area: 69.72 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: 1.04
• LOG S: -3.03
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4