10-propyl-3,10-diazabicyclo[4.3.1]decan-4-one

• ChemBase ID: 281639
• Molecular Formular: C11H20N2O
• Molecular Mass: 196.2893
• Monoisotopic Mass: 196.15756327
• SMILES: N1(C2CC(=O)NCC1CCC2)CCC
• Canonical SMILES: CCCN1C2CCCC1CC(=O)NC2
• InChI: InChI=1S/C11H20N2O/c1-2-6-13-9-4-3-5-10(13)8-12-11(14)7-9/h9-10H,2-8H2,1H3,(H,12,14)
• InChIKey: LMGMIGGOSRGRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-propyl-3,10-diazabicyclo[4.3.1]decan-4-one
• IUPAC Traditional name: 10-propyl-3,10-diazabicyclo[4.3.1]decan-4-one
• Synonyms: 10-propyl-3,10-diazabicyclo[4.3.1]decan-4-one

Database IDs

• MDL Number: MFCD13196450
• PubChem SID: 180667170
• PubChem CID: 45792747

CALCULATED PROPERTIES

• Acid pKa: 14.94534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.1567159
• LogD (pH = 7.4): -0.5259884
• Log P: 0.99960464
• Molar Refractivity: 56.277 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.531

Product Information

• Purity: 95%