(1S,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane

• ChemBase ID: 814549
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: [C@@H]12N([C@@H](CCNC1)CCC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1[C@@H]2CCC[C@H]1CNCC2
• InChI: InChI=1S/C15H22N2/c1-2-5-13(6-3-1)12-17-14-7-4-8-15(17)11-16-10-9-14/h1-3,5-6,14-16H,4,7-12H2/t14-,15+/m1/s1
• InChIKey: KWSMBQIRGSLKBY-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
• IUPAC Traditional name: (1S,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane
• Synonyms: (1S,6R)-10-benzyl-3,10-diazabicyclo[4.3.1]decane

Database IDs

• CAS Number: 653600-91-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0856037
• LogD (pH = 7.4): -0.9729693
• Log P: 2.4085743
• Molar Refractivity: 71.7039 cm^3
• Polarizability: 28.551027 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%