(3aR)-1,3,3a,4-tetrahydro-2λ5-spiro[isoindole-2,1'-piperidin]-2-ylium bromide

• ChemBase ID: 188445
• Molecular Formular: C13H20BrN
• Molecular Mass: 270.2086
• Monoisotopic Mass: 269.07791165
• SMILES: [N+]12(CC3=CC=CC[C@H]3C1)CCCCC2.[Br-]
• Canonical SMILES: C1CC[N+]2(CC1)CC1=CC=CC[C@H]1C2.[Br-]
• InChI: InChI=1S/C13H20N.BrH/c1-4-8-14(9-5-1)10-12-6-2-3-7-13(12)11-14;/h2-3,6,13H,1,4-5,7-11H2;1H/q+1;/p-1/t13-;/m0./s1
• InChIKey: KHMPFLPULVHLPN-ZOWNYOTGSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR)-1,3,3a,4-tetrahydro-2λ^5-spiro[isoindole-2,1'-piperidin]-2-ylium bromide
• IUPAC Traditional name: (3aR)-1,3,3a,4-tetrahydro-2λ^5-spiro[isoindole-2,1'-piperidin]-2-ylium bromide

Database IDs

• PubChem SID: 164244355
• PubChem CID: 52993602

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.2501938
• LogD (pH = 7.4): -2.2501938
• Log P: -2.2501938
• Molar Refractivity: 73.8173 cm^3
• Polarizability: 23.501951 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds