1-cyclopropanecarbonyl-1,4-diazepane

• ChemBase ID: 307388
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: C(=O)(C1CC1)N1CCCNCC1
• Canonical SMILES: O=C(C1CC1)N1CCNCCC1
• InChI: InChI=1S/C9H16N2O/c12-9(8-2-3-8)11-6-1-4-10-5-7-11/h8,10H,1-7H2
• InChIKey: JPUWPSGQGXHCGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-1,4-diazepane
• IUPAC Traditional name: 1-cyclopropanecarbonyl-1,4-diazepane
• Synonyms: 1-(cyclopropylcarbonyl)-1,4-diazepane

Database IDs

• CAS Number: 926237-53-8
• MDL Number: MFCD09048004

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1582968
• LogD (pH = 7.4): -1.5255946
• Log P: -0.27910858
• Molar Refractivity: 47.2793 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2