1-[4-(4-methylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase ID: 284507
• Molecular Formular: C12H23N3O
• Molecular Mass: 225.33052
• Monoisotopic Mass: 225.18411237
• SMILES: N1(C(=O)C)CCN(C2C(CNC2)C)CCC1
• Canonical SMILES: CC1CNCC1N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C12H23N3O/c1-10-8-13-9-12(10)15-5-3-4-14(6-7-15)11(2)16/h10,12-13H,3-9H2,1-2H3
• InChIKey: FGUODSFFRXXQIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethanone
• Synonyms: 1-[4-(4-methylpyrrolidin-3-yl)-1,4-diazepan-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD22378807
• PubChem SID: 180670038
• PubChem CID: 71873011

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.92581
• LogD (pH = 7.4): -3.6676676
• Log P: -0.61273485
• Molar Refractivity: 64.8822 cm^3
• Polarizability: 25.634712 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.681

Product Information

• Purity: 95%