9-(propan-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 281643
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: N1(C2CC(=O)NCC1CC2)C(C)C
• Canonical SMILES: O=C1NCC2N(C(C1)CC2)C(C)C
• InChI: InChI=1S/C10H18N2O/c1-7(2)12-8-3-4-9(12)6-11-10(13)5-8/h7-9H,3-6H2,1-2H3,(H,11,13)
• InChIKey: UIFGCFYACKOUAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(propan-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: 9-isopropyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: 9-(propan-2-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

Database IDs

• MDL Number: MFCD13196454
• PubChem SID: 180667174
• PubChem CID: 45792751

CALCULATED PROPERTIES

• Acid pKa: 14.898502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0226805
• LogD (pH = 7.4): -2.2329192
• Log P: 0.4490886
• Molar Refractivity: 51.5708 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.752

Product Information

• Purity: 95%