3-benzyl-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 118517
• Molecular Formular: C13H18N2
• Molecular Mass: 202.29542
• Monoisotopic Mass: 202.14699859
• SMILES: N1(CC2NC(C1)CC2)Cc1ccccc1
• Canonical SMILES: C1CC2NC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H18N2/c1-2-4-11(5-3-1)8-15-9-12-6-7-13(10-15)14-12/h1-5,12-14H,6-10H2
• InChIKey: QXMPIEOTDBYZDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: 3-benzyl-3,8-diazabicyclo[3.2.1]octane
• Synonyms: 3-(Phenylmethyl)-3,8-diazabicyclo[3.2.1]octane; 3-Benzyl-3,8-diazabicyclo[3.2.1]octane; 3-benzyl-3,8-diazabicyclo[3.2.1]octane dihydrochloride

Database IDs

• CAS Number: 67571-90-8
• MDL Number: MFCD20441694
• PubChem SID: 162106907
• PubChem CID: 12430594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3656421
• LogD (pH = 7.4): -0.7718595
• Log P: 1.9040458
• Molar Refractivity: 62.2375 cm^3
• Polarizability: 24.857315 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.986
• Hydrophobicity(logP): 2.189

Product Information

• Purity: 95%; 95+%
• Salt Data: 2 HCl

DETAILS

Toronto Research Chemicals - B251290

A novel substituted diazabicyclooctane derivative as monoamine neurotransmitter re-uptake inhibitors.

REFERENCES

• Maeda, K, et al.: J. Biol. Chem., 276, 35194 (2001) Castonguay, L, et al.: Biochem., 42, 1544 (2003)
• Dorr, P, et al.: Antimicrob. Agents Chemother., 49, 4721 (2003)