N-[(1R,3S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(2H3)methyl(3,3,3-2H3)propanamide

• ChemBase ID: 161408
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: [C@@H]12N([C@@H](C[C@H](C1)NC(=O)C(C)C)CC2)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)N[C@@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-13(2)18(21)19-15-10-16-8-9-17(11-15)20(16)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15-,16-,17+
• InChIKey: ABOGULQHPLDMLL-OSYLJGHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(^2H₃)methyl(3,3,3-^2H₃)propanamide
• IUPAC Traditional name: N-[(1R,3S,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-(^2H₃)methyl(3,3,3-^2H₃)propanamide
• Synonyms: 2-Methyl-N-[(3-exo)-8-(phenylmethyl)-8-azabicyclo[3.2.1]oct-3-yl]-propanamide-d6; N-(8-Benzyl-8-azabicyclo[3.2.1]oct-3-yl-exo)-2-methylpropanamide-d6

Database IDs

• PubChem SID: 162255543
• PubChem CID: 71313768

CALCULATED PROPERTIES

• Acid pKa: 15.995358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60467565
• LogD (pH = 7.4): 0.8369097
• Log P: 2.7135208
• Molar Refractivity: 85.5091 cm^3
• Polarizability: 33.71676 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Light Yellow Solid