7-[(2,3-difluorophenyl)methyl]-N-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

• ChemBase ID: 595974
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: C12(C(=O)N(Cc3c(c(F)ccc3)F)CCC2)CN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC2(C1)CCCN(C2=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-2-21-17(25)23-10-8-18(12-23)7-4-9-22(16(18)24)11-13-5-3-6-14(19)15(13)20/h3,5-6H,2,4,7-12H2,1H3,(H,21,25)
• InChIKey: JKNONSWLGHRMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,3-difluorophenyl)methyl]-N-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• IUPAC Traditional name: 7-[(2,3-difluorophenyl)methyl]-N-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
• Synonyms: 7-(2,3-difluorobenzyl)-N-ethyl-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.149931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.625788
• LogD (pH = 7.4): 1.6257882
• Log P: 1.6257883
• Molar Refractivity: 90.2396 cm^3
• Polarizability: 33.952763 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.99
• LOG S: -4.49
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2