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

• ChemBase ID: 341989
• Molecular Formular: C26H29FN4O3
• Molecular Mass: 464.5318632
• Monoisotopic Mass: 464.22236903
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCC2(OC(CNC(=O)c3c(F)cccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1F)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C26H29FN4O3/c27-20-6-2-1-5-19(20)25(33)28-17-18-11-12-26(34-18)13-15-31(16-14-26)24(32)10-9-23-29-21-7-3-4-8-22(21)30-23/h1-8,18H,9-17H2,(H,28,33)(H,29,30)
• InChIKey: RRLMYYLVBDQPPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.807554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9834048
• LogD (pH = 7.4): 2.2130973
• Log P: 2.2170994
• Molar Refractivity: 125.7749 cm^3
• Polarizability: 49.273167 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -6.94
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6