4-fluoro-N-(3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-3-oxopropyl)benzamide

• ChemBase ID: 398269
• Molecular Formular: C17H20FN3O4
• Molecular Mass: 349.3568032
• Monoisotopic Mass: 349.14378436
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)CC2)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C17H20FN3O4/c1-20-10-17(25-16(20)24)7-9-21(11-17)14(22)6-8-19-15(23)12-2-4-13(18)5-3-12/h2-5H,6-11H2,1H3,(H,19,23)
• InChIKey: PDTSGDCBXXGKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-(3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-3-oxopropyl)benzamide
• IUPAC Traditional name: 4-fluoro-N-(3-{3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl}-3-oxopropyl)benzamide
• Synonyms: 4-fluoro-N-[3-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]non-7-yl)-3-oxopropyl]benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.760625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11094502
• LogD (pH = 7.4): 0.110945284
• Log P: 0.11094531
• Molar Refractivity: 87.0502 cm^3
• Polarizability: 33.049465 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.53
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4