3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-azabicyclo[3.2.1]octane

• ChemBase ID: 128673
• Molecular Formular: C15H19Cl2NO
• Molecular Mass: 300.22346
• Monoisotopic Mass: 299.08436959
• SMILES: Clc1ccc(cc1Cl)C1C(COC)C2NC(C1)CC2
• Canonical SMILES: COCC1C2CCC(N2)CC1c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H19Cl2NO/c1-19-8-12-11(7-10-3-5-15(12)18-10)9-2-4-13(16)14(17)6-9/h2,4,6,10-12,15,18H,3,5,7-8H2,1H3
• InChIKey: FPTPUYCHSWIWIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 3-(3,4-dichlorophenyl)-2-(methoxymethyl)-8-azabicyclo[3.2.1]octane
• Synonyms: NS-2359

Database IDs

• PubChem SID: 162222980
• PubChem CID: 11408320; 23118497
• Wikipedia Title: NS-2359

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18535618
• LogD (pH = 7.4): 0.355713
• Log P: 3.424709
• Molar Refractivity: 79.0227 cm^3
• Polarizability: 31.35072 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true