(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 308441
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N1([C@@H]2CC[C@H]1CNCC2)C
• Canonical SMILES: CN1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C8H16N2/c1-10-7-2-3-8(10)6-9-5-4-7/h7-9H,2-6H2,1H3/t7-,8+/m1/s1
• InChIKey: NRCDIJJTFDJACX-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: rac-(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonane

Database IDs

• CAS Number: 102547-84-2
• MDL Number: MFCD08275061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.3556085
• LogD (pH = 7.4): -3.3267279
• Log P: 0.23953246
• Molar Refractivity: 42.4903 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2