1-cyclobutanecarbonyl-1,4-diazepane

• ChemBase ID: 33171
• Molecular Formular: C10H18N2O
• Molecular Mass: 182.26272
• Monoisotopic Mass: 182.14191321
• SMILES: C(=O)(N1CCCNCC1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)N1CCNCCC1
• InChI: InChI=1S/C10H18N2O/c13-10(9-3-1-4-9)12-7-2-5-11-6-8-12/h9,11H,1-8H2
• InChIKey: CAICECVBKBZCGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutanecarbonyl-1,4-diazepane
• IUPAC Traditional name: 1-cyclobutanecarbonyl-1,4-diazepane
• Synonyms: 1-(Cyclobutylcarbonyl)-1,4-diazepane

Database IDs

• CAS Number: 926193-28-4
• MDL Number: MFCD09042773
• PubChem SID: 160996478
• PubChem CID: 16770489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7137282
• LogD (pH = 7.4): -1.081026
• Log P: 0.16546007
• Molar Refractivity: 51.8803 cm^3
• Polarizability: 20.424976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false