(3S)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl(2H2)methyl](3-2H)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 178415
• Molecular Formular: C18H26N2
• Molecular Mass: 270.41244
• Monoisotopic Mass: 270.20959884
• SMILES: c12c(cccc1)CCC[C@@H]2CN[C@H]1C2CCN(C1)CC2
• Canonical SMILES: c1ccc2c(c1)[C@H](CCC2)CN[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C18H26N2/c1-2-7-17-14(4-1)5-3-6-16(17)12-19-18-13-20-10-8-15(18)9-11-20/h1-2,4,7,15-16,18-19H,3,5-6,8-13H2/t16-,18-/m1/s1
• InChIKey: BCXAOEQLKWKVHU-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl(^2H₂)methyl](3-^2H)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: (3S)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl(^2H₂)methyl](3-^2H)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: [S-(R*,R*)]-N-[(1,2,3,4-Tetrahydro-1-naphthalenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine-d3; (3S)-N-[[(1S)-1,2,3,4-Tetrahydro-1-naphthalenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine-d3

Database IDs

• PubChem SID: 164234325
• PubChem CID: 71752473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0736883
• LogD (pH = 7.4): 0.30866104
• Log P: 3.055142
• Molar Refractivity: 84.3429 cm^3
• Polarizability: 33.189754 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - T295677

Labelled Palonosetron intermediate.