(1S,3R,7R,8S)-N-methyl-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-amine dihydrochloride

• ChemBase ID: 192635
• Molecular Formular: C8H16Cl2N2O
• Molecular Mass: 227.13144
• Monoisotopic Mass: 226.0639685
• SMILES: N12[C@H]3[C@H](O[C@@H]([C@H]3NC)C1)CC2.Cl.Cl
• Canonical SMILES: CN[C@@H]1[C@H]2CN3[C@H]1[C@H](O2)CC3.Cl.Cl
• InChI: InChI=1S/C8H14N2O.2ClH/c1-9-7-6-4-10-3-2-5(11-6)8(7)10;;/h5-9H,2-4H2,1H3;2*1H/t5-,6+,7-,8?;;/m1../s1
• InChIKey: KXMCKXCWMVJECG-JSYNANPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7R,8S)-N-methyl-2-oxa-6-azatricyclo[4.2.1.0^3,^7]nonan-8-amine dihydrochloride
• IUPAC Traditional name: (1S,3R,7R,8S)-N-methyl-2-oxa-6-azatricyclo[4.2.1.0^3,^7]nonan-8-amine dihydrochloride

Database IDs

• PubChem SID: 164248545
• PubChem CID: 52993749

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7359488
• LogD (pH = 7.4): -2.3055677
• Log P: -0.43675628
• Molar Refractivity: 41.3952 cm^3
• Polarizability: 17.024403 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Genuine Natural Compounds