3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 258881
• Molecular Formular: C11H19NO
• Molecular Mass: 181.27466
• Monoisotopic Mass: 181.14666423
• SMILES: N1(CC2C(=O)C(C1)CCC2)C(C)C
• Canonical SMILES: CC(N1CC2CCCC(C1)C2=O)C
• InChI: InChI=1S/C11H19NO/c1-8(2)12-6-9-4-3-5-10(7-12)11(9)13/h8-10H,3-7H2,1-2H3
• InChIKey: XJMQPSKRAIRWLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: 3-isopropyl-3-azabicyclo[3.3.1]nonan-9-one
• Synonyms: 3-(propan-2-yl)-3-azabicyclo[3.3.1]nonan-9-one

Database IDs

• MDL Number: MFCD13806388
• PubChem SID: 164314791
• PubChem CID: 21855740

CALCULATED PROPERTIES

• Acid pKa: 18.609356
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2956896
• LogD (pH = 7.4): 0.16191664
• Log P: 2.0133312
• Molar Refractivity: 53.5787 cm^3
• Polarizability: 21.132408 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.815

Product Information

• Purity: 95%