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

• ChemBase ID: 281640
• Molecular Formular: C11H18N2O
• Molecular Mass: 194.27342
• Monoisotopic Mass: 194.14191321
• SMILES: N1(C2CC(=O)NCC1CCC2)C1CC1
• Canonical SMILES: O=C1NCC2N(C(C1)CCC2)C1CC1
• InChI: InChI=1S/C11H18N2O/c14-11-6-9-2-1-3-10(7-12-11)13(9)8-4-5-8/h8-10H,1-7H2,(H,12,14)
• InChIKey: OOUMONMIPLTJNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196451
• PubChem SID: 180667171
• PubChem CID: 45792748

CALCULATED PROPERTIES

• Acid pKa: 14.772974
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.348978
• LogD (pH = 7.4): -0.6121906
• Log P: 0.58583885
• Molar Refractivity: 54.2156 cm^3
• Polarizability: 21.538864 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.848

Product Information

• Purity: 95%