2-[(3,4-difluorophenyl)methyl]-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

• ChemBase ID: 469446
• Molecular Formular: C18H23F2N3O2
• Molecular Mass: 351.3909264
• Monoisotopic Mass: 351.17583343
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)NCC)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N3O2/c1-2-21-17(25)22-7-5-18(6-8-22)10-16(24)23(12-18)11-13-3-4-14(19)15(20)9-13/h3-4,9H,2,5-8,10-12H2,1H3,(H,21,25)
• InChIKey: VVYFRBTYZOGYLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-difluorophenyl)methyl]-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• IUPAC Traditional name: 2-[(3,4-difluorophenyl)methyl]-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide
• Synonyms: 2-(3,4-difluorobenzyl)-N-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.169253
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1138537
• LogD (pH = 7.4): 1.1138539
• Log P: 1.1138539
• Molar Refractivity: 90.1878 cm^3
• Polarizability: 33.952904 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: 1.96
• LOG S: -3.44
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3