(1S,6R)-3,10-diazabicyclo[4.3.1]decan-4-one

• ChemBase ID: 814548
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: [C@@H]12N[C@@H](CC(=O)NC1)CCC2
• Canonical SMILES: O=C1NC[C@H]2N[C@@H](C1)CCC2
• InChI: InChI=1S/C8H14N2O/c11-8-4-6-2-1-3-7(10-6)5-9-8/h6-7,10H,1-5H2,(H,9,11)/t6-,7+/m1/s1
• InChIKey: NLAPIPXGKAQEPU-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3,10-diazabicyclo[4.3.1]decan-4-one
• IUPAC Traditional name: (1S,6R)-3,10-diazabicyclo[4.3.1]decan-4-one
• Synonyms: (1S,6R)-3,10-diazabicyclo[4.3.1]decan-4-one

Database IDs

• CAS Number: 1208711-11-8

CALCULATED PROPERTIES

• Acid pKa: 14.772097
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.3787012
• LogD (pH = 7.4): -2.067675
• Log P: -0.26277363
• Molar Refractivity: 41.7097 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%