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

• ChemBase ID: 814551
• Molecular Formular: C9H18N2
• Molecular Mass: 154.25262
• Monoisotopic Mass: 154.14699859
• SMILES: [C@@H]12N([C@@H](CCNC1)CCC2)C
• Canonical SMILES: CN1[C@@H]2CCC[C@H]1CNCC2
• InChI: InChI=1S/C9H18N2/c1-11-8-3-2-4-9(11)7-10-6-5-8/h8-10H,2-7H2,1H3/t8-,9+/m1/s1
• InChIKey: KXBITJMADDUVDA-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29584-54-1

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8950973
• LogD (pH = 7.4): -2.8139205
• Log P: 0.6841011
• Molar Refractivity: 47.0913 cm^3
• Polarizability: 18.918522 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%