(1s,5s)-3,7-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 112989
• Molecular Formular: C13H24N2O
• Molecular Mass: 224.34246
• Monoisotopic Mass: 224.1888634
• SMILES: [C@H]12C(=O)[C@@H](CN(C2)C(C)C)CN(C1)C(C)C
• Canonical SMILES: CC(N1C[C@@H]2CN(C[C@H](C1)C2=O)C(C)C)C
• InChI: InChI=1S/C13H24N2O/c1-9(2)14-5-11-7-15(10(3)4)8-12(6-14)13(11)16/h9-12H,5-8H2,1-4H3
• InChIKey: YGTKXITWJVCHQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,5s)-3,7-bis(propan-2-yl)-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1s,5s)-3,7-diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• Synonyms: 3,7-diisopropyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD09027159
• PubChem SID: 162097676
• PubChem CID: 10704378

CALCULATED PROPERTIES

• Acid pKa: 16.144796
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.9483924
• LogD (pH = 7.4): 0.07531848
• Log P: 1.4716526
• Molar Refractivity: 66.9622 cm^3
• Polarizability: 26.345228 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 °C @ 0.2 mbar

Product Information

• Purity: >95%