6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane

• ChemBase ID: 127621
• Molecular Formular: C14H17Cl2NO
• Molecular Mass: 286.19688
• Monoisotopic Mass: 285.06871953
• SMILES: COCC12CC1(CCNC2)c1cc(Cl)c(cc1)Cl
• Canonical SMILES: COCC12CNCCC2(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10/h2-3,6,17H,4-5,7-9H2,1H3
• InChIKey: ICXJGCSEMJXNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
• IUPAC Traditional name: 6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
• Synonyms: GSK1360707F

Database IDs

• PubChem SID: 162221939
• PubChem CID: 56660722; 24802841
• Wikipedia Title: GSK1360707F

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41645744
• LogD (pH = 7.4): 0.4978862
• Log P: 2.7834816
• Molar Refractivity: 74.5561 cm^3
• Polarizability: 29.513384 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true