(1R,2R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecane

• ChemBase ID: 218970
• Molecular Formular: C11H20N2
• Molecular Mass: 180.2899
• Monoisotopic Mass: 180.16264865
• SMILES: N12[C@@H]([C@@H]3C[C@H](C1)CNC3)CCCC2
• Canonical SMILES: C1CC[C@H]2N(C1)C[C@H]1C[C@@H]2CNC1
• InChI: InChI=1S/C11H20N2/c1-2-4-13-8-9-5-10(7-12-6-9)11(13)3-1/h9-12H,1-8H2/t9?,10?,11-/m1/s1
• InChIKey: XJIDULRGKIKAHC-VQXHTEKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9S)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane
• IUPAC Traditional name: (1R,2R,9S)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecane

Database IDs

• PubChem SID: 164274880
• PubChem CID: 16408903

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.779465
• LogD (pH = 7.4): -2.6874082
• Log P: 0.7346463
• Molar Refractivity: 54.7161 cm^3
• Polarizability: 21.872458 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds