(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase ID: 309493
• Molecular Formular: C10H19N
• Molecular Mass: 153.26456
• Monoisotopic Mass: 153.15174961
• SMILES: [C@]12(CC(C[C@@H](NC1)C2)(C)C)C
• Canonical SMILES: CC1(C)C[C@H]2NC[C@@](C1)(C2)C
• InChI: InChI=1S/C10H19N/c1-9(2)4-8-5-10(3,6-9)7-11-8/h8,11H,4-7H2,1-3H3/t8-,10-/m1/s1
• InChIKey: FRAKHUZTNLUGPB-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• Synonyms: rac-(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

Database IDs

• CAS Number: 53460-46-1
• MDL Number: MFCD00066934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2227924
• LogD (pH = 7.4): -1.1575406
• Log P: 2.0183303
• Molar Refractivity: 47.2684 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 12.03 Å^2