9-(cyclopropylmethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 281646
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N1(C2CC(=O)NCC1CC2)CC1CC1
• Canonical SMILES: O=C1NCC2N(C(C1)CC2)CC1CC1
• InChI: InChI=1S/C11H18N2O/c14-11-5-9-3-4-10(6-12-11)13(9)7-8-1-2-8/h8-10H,1-7H2,(H,12,14)
• InChIKey: RRKKJOBZWCDEPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196457
• PubChem SID: 180667177
• PubChem CID: 45792754

CALCULATED PROPERTIES

• Acid pKa: 14.775521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0208097
• LogD (pH = 7.4): -2.29966
• Log P: 0.4562829
• Molar Refractivity: 54.3454 cm^3
• Polarizability: 21.538864 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%