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

• ChemBase ID: 308484
• Molecular Formular: C8H16N2
• Molecular Mass: 140.22604
• Monoisotopic Mass: 140.13134852
• SMILES: N1[C@@H]2CN(CC[C@H]1CC2)C
• Canonical SMILES: CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C8H16N2/c1-10-5-4-7-2-3-8(6-10)9-7/h7-9H,2-6H2,1H3/t7-,8+/m1/s1
• InChIKey: NLRPLOMLCUJBET-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917000

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2987092
• LogD (pH = 7.4): -2.8526227
• Log P: 0.23953246
• Molar Refractivity: 42.4903 cm^3
• Polarizability: 17.072641 Å^3
• Polar Surface Area: 15.27 Å^2