2-(1,4-diazepan-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 121071
• Molecular Formular: C11H21N3O
• Molecular Mass: 211.30394
• Monoisotopic Mass: 211.16846231
• SMILES: C(=O)(N1CCCC1)CN1CCCNCC1
• Canonical SMILES: O=C(N1CCCC1)CN1CCNCCC1
• InChI: InChI=1S/C11H21N3O/c15-11(14-7-1-2-8-14)10-13-6-3-4-12-5-9-13/h12H,1-10H2
• InChIKey: WRAKBKKPDOZKSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 2-(1,4-diazepan-1-yl)-1-(pyrrolidin-1-yl)ethanone; 1-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepane

Database IDs

• MDL Number: MFCD09045356
• PubChem SID: 162215424
• PubChem CID: 13057081

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.5935793
• LogD (pH = 7.4): -3.0503922
• Log P: -0.76160884
• Molar Refractivity: 60.8501 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.024

Product Information

• Purity: 95%