9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 281645
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: N1(C2CC(=O)NCC1CC2)C1CC1
• Canonical SMILES: O=C1NCC2N(C(C1)CC2)C1CC1
• InChI: InChI=1S/C10H16N2O/c13-10-5-8-3-4-9(6-11-10)12(8)7-1-2-7/h7-9H,1-6H2,(H,11,13)
• InChIKey: RFRSNTYIFVBMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: 9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: 9-cyclopropyl-3,9-diazabicyclo[4.2.1]nonan-4-one

Database IDs

• MDL Number: MFCD13196456
• PubChem SID: 180667176
• PubChem CID: 45792753

CALCULATED PROPERTIES

• Acid pKa: 14.711231
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2731252
• LogD (pH = 7.4): -2.092448
• Log P: 0.14127016
• Molar Refractivity: 49.6146 cm^3
• Polarizability: 19.699469 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.289

Product Information

• Purity: 95%