N-({8-[2-(3-chlorophenoxy)propanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide

• ChemBase ID: 317996
• Molecular Formular: C25H28ClFN2O4
• Molecular Mass: 474.9522232
• Monoisotopic Mass: 474.17216329
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1)C(Oc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)OC(C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F)C
• InChI: InChI=1S/C25H28ClFN2O4/c1-17(32-19-6-4-5-18(26)15-19)24(31)29-13-11-25(12-14-29)10-9-20(33-25)16-28-23(30)21-7-2-3-8-22(21)27/h2-8,15,17,20H,9-14,16H2,1H3,(H,28,30)
• InChIKey: BIMPLPNDNVGRGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[2-(3-chlorophenoxy)propanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide
• IUPAC Traditional name: N-({8-[2-(3-chlorophenoxy)propanoyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2-fluorobenzamide
• Synonyms: N-({8-[2-(3-chlorophenoxy)propanoyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.230849
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4760349
• LogD (pH = 7.4): 3.4760342
• Log P: 3.4760349
• Molar Refractivity: 123.3769 cm^3
• Polarizability: 47.57272 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.4
• LOG S: -6.69
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6