1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione

• ChemBase ID: 701048
• Molecular Formular: C18H20F2N2O3
• Molecular Mass: 350.3598064
• Monoisotopic Mass: 350.14419895
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(=O)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)C(=O)C(=O)C
• InChI: InChI=1S/C18H20F2N2O3/c1-12(23)17(25)21-4-2-18(3-5-21)9-16(24)22(11-18)10-13-6-14(19)8-15(20)7-13/h6-8H,2-5,9-11H2,1H3
• InChIKey: SKIXOMFOLAQXGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione
• IUPAC Traditional name: 1-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}propane-1,2-dione
• Synonyms: 2-(3,5-difluorobenzyl)-8-pyruvoyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.757788
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.156135
• LogD (pH = 7.4): 1.1561351
• Log P: 1.1561351
• Molar Refractivity: 87.2118 cm^3
• Polarizability: 32.935528 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.38
• LOG S: -2.08
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3