(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

• ChemBase ID: 5358
• Molecular Formular: C11H13ClN2
• Molecular Mass: 208.68732
• Monoisotopic Mass: 208.07672611
• SMILES: [C@@H]1(C[C@@H]2CC[C@H]1N2)c1ccc(Cl)nc1
• Canonical SMILES: Clc1ccc(cn1)[C@H]1C[C@H]2N[C@@H]1CC2
• InChI: InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1
• InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: epibatidine
• Synonyms: EPIBATIDINE

Database IDs

• PubChem SID: 160968787; 99444191
• PubChem CID: 854023

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3915857
• LogD (pH = 7.4): -1.0436354
• Log P: 1.8435768
• Molar Refractivity: 57.3916 cm^3
• Polarizability: 22.39249 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.98
• LOG S: -2.65
• Solubility (Water): 4.67e-01 g/l

DETAILS

DrugBank - DB07720

Drug information: experimental