8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

• ChemBase ID: 129293
• Molecular Formular: C26H31N3O
• Molecular Mass: 401.54384
• Monoisotopic Mass: 401.24671263
• SMILES: C1C[C@H]2CC[C@@H](c3cccc(c23)C1)N1CCC2(CC1)C(=O)NCN2c1ccccc1
• Canonical SMILES: O=C1NCN(C21CCN(CC2)[C@H]1CC[C@H]2c3c1cccc3CCC2)c1ccccc1
• InChI: InChI=1S/C26H31N3O/c30-25-26(29(18-27-25)21-9-2-1-3-10-21)14-16-28(17-15-26)23-13-12-20-7-4-6-19-8-5-11-22(23)24(19)20/h1-3,5,8-11,20,23H,4,6-7,12-18H2,(H,27,30)/t20-,23-/m0/s1
• InChIKey: JLFMYEAXZNPWBK-REWPJTCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• IUPAC Traditional name: 8-[(1S,3aS)-2,3,3a,4,5,6-hexahydro-1H-phenalen-1-yl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• Synonyms: Ro64-6198; Ro64-6198

Database IDs

• PubChem SID: 162223587
• PubChem CID: 9844019
• IUPHAR ligand ID: 1684
• Wikipedia Title: Ro64-6198

CALCULATED PROPERTIES

• Acid pKa: 11.826581
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3015759
• LogD (pH = 7.4): 2.6492
• Log P: 4.664085
• Molar Refractivity: 120.8045 cm^3
• Polarizability: 46.52254 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true