6-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 186593
• Molecular Formular: C18H27Cl2NO
• Molecular Mass: 344.31908
• Monoisotopic Mass: 343.14696985
• SMILES: C1(C(C1C=C(Cl)Cl)(C)C)C(=O)N1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: ClC(=CC1C(C1(C)C)C(=O)N1CC2(CC1CC(C2)(C)C)C)Cl
• InChI: InChI=1S/C18H27Cl2NO/c1-16(2)7-11-8-18(5,9-16)10-21(11)15(22)14-12(6-13(19)20)17(14,3)4/h6,11-12,14H,7-10H2,1-5H3
• InChIKey: JLMIEJPAIDUIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: 6-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• PubChem SID: 164242503
• PubChem CID: 628102

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.177036
• LogD (pH = 7.4): 4.177063
• Log P: 4.1770635
• Molar Refractivity: 102.8505 cm^3
• Polarizability: 36.348763 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds