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

• ChemBase ID: 353045
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)NCc1cc(F)ccc1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)NCc2cccc(c2)F)CCC1=O
• InChI: InChI=1S/C21H30FN3O3/c1-28-13-3-10-25-16-21(7-6-19(25)26)8-11-24(12-9-21)20(27)23-15-17-4-2-5-18(22)14-17/h2,4-5,14H,3,6-13,15-16H2,1H3,(H,23,27)
• InChIKey: ZERZRHRNFHAIRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.485984
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0718967
• LogD (pH = 7.4): 1.0718969
• Log P: 1.0718969
• Molar Refractivity: 105.7327 cm^3
• Polarizability: 40.437077 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.53
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6