8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 129599
• Molecular Formular: C22H26FN3O2
• Molecular Mass: 383.4591432
• Monoisotopic Mass: 383.20090531
• SMILES: c1cc(F)ccc1OCCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCC2(CC1)C(=O)NCN2c1ccccc1
• InChI: InChI=1S/C22H26FN3O2/c23-18-7-9-20(10-8-18)28-16-4-13-25-14-11-22(12-15-25)21(27)24-17-26(22)19-5-2-1-3-6-19/h1-3,5-10H,4,11-17H2,(H,24,27)
• InChIKey: FJUKDAZEABGEIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(4-fluorophenoxy)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: spiramide
• Synonyms: Spiramide

Database IDs

• CAS Number: 510-74-7
• PubChem SID: 162223889
• PubChem CID: 68186
• IUPHAR ligand ID: 175
• Unique Ingredient Identifier: 471LF4O004
• Wikipedia Title: Spiramide

CALCULATED PROPERTIES

• Acid pKa: 11.848285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.016917394
• LogD (pH = 7.4): 1.6850514
• Log P: 3.016247
• Molar Refractivity: 107.2555 cm^3
• Polarizability: 41.087776 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true