8-butyl-N-[(3-fluorophenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase ID: 493403
• Molecular Formular: C21H30FN3O2
• Molecular Mass: 375.4802032
• Monoisotopic Mass: 375.23220544
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCCC)CCC1)NCc1cc(F)ccc1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)NCc2cccc(c2)F)CCC1=O
• InChI: InChI=1S/C21H30FN3O2/c1-2-3-11-24-15-21(10-8-19(24)26)9-5-12-25(16-21)20(27)23-14-17-6-4-7-18(22)13-17/h4,6-7,13H,2-3,5,8-12,14-16H2,1H3,(H,23,27)
• InChIKey: OZWKYOZQZNOSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-butyl-N-[(3-fluorophenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC Traditional name: 8-butyl-N-[(3-fluorophenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• Synonyms: 8-butyl-N-(3-fluorobenzyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.538182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5387187
• LogD (pH = 7.4): 2.5387192
• Log P: 2.5387192
• Molar Refractivity: 103.5434 cm^3
• Polarizability: 39.717545 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.22
• LOG S: -4.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5