(1S)-N-[(3S)-(3-2H)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

• ChemBase ID: 160914
• Molecular Formular: C18H24N2O
• Molecular Mass: 284.39596
• Monoisotopic Mass: 284.1888634
• SMILES: c12c(cccc1)CCC[C@@H]2C(=O)N[C@H]1C2CCN(C1)CC2
• Canonical SMILES: O=C([C@H]1CCCc2c1cccc2)N[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,14,16-17H,3,5,7-12H2,(H,19,21)/t16-,17+/m0/s1
• InChIKey: KOAZNWLKDYIEHQ-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-N-[(3S)-(3-^2H)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• IUPAC Traditional name: (1S)-N-[(3S)-(3-^2H)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• Synonyms: [S-(R*,R*)]-N-1-Azabicyclo[2.2.2]oct-3-yl-1,2,3,4-tetrahydro-1-naphthalenecarboxamide-d1; (1S)-N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-1,2,3,4-tetrahydro-1-naphthalenecarboxamide-d1

Database IDs

• PubChem SID: 162255049
• PubChem CID: 71313539

CALCULATED PROPERTIES

• Acid pKa: 15.762545
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0016388098
• LogD (pH = 7.4): 1.7623007
• Log P: 2.440627
• Molar Refractivity: 84.4693 cm^3
• Polarizability: 32.902737 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - A795302

Labelled Palonosetron intermediate.