2-fluoro-N-({8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide

• ChemBase ID: 346825
• Molecular Formular: C28H29FN2O5
• Molecular Mass: 492.5386632
• Monoisotopic Mass: 492.20605026
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)CC(=O)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(=O)cc2CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F
• InChI: InChI=1S/C28H29FN2O5/c1-18-6-7-21-19(16-26(33)35-24(21)14-18)15-25(32)31-12-10-28(11-13-31)9-8-20(36-28)17-30-27(34)22-4-2-3-5-23(22)29/h2-7,14,16,20H,8-13,15,17H2,1H3,(H,30,34)
• InChIKey: KQJMCLJLKVTLBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-({8-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• IUPAC Traditional name: 2-fluoro-N-({8-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)benzamide
• Synonyms: 2-fluoro-N-({8-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7301705
• LogD (pH = 7.4): 2.73017
• Log P: 2.7301705
• Molar Refractivity: 132.6106 cm^3
• Polarizability: 50.295822 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -6.97
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5