octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

• ChemBase ID: 265677
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: C1(=O)C2N(CCCN1)CCC2
• Canonical SMILES: O=C1NCCCN2C1CCC2
• InChI: InChI=1S/C8H14N2O/c11-8-7-3-1-5-10(7)6-2-4-9-8/h7H,1-6H2,(H,9,11)
• InChIKey: XODXWMXYGYWAQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one
• IUPAC Traditional name: octahydropyrrolo[1,2-a][1,4]diazepin-1-one
• Synonyms: octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-1-one

Database IDs

• MDL Number: MFCD09832104
• PubChem SID: 164321587
• PubChem CID: 13667319

CALCULATED PROPERTIES

• Acid pKa: 14.544906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7707398
• LogD (pH = 7.4): -2.4213598
• Log P: -0.40892524
• Molar Refractivity: 42.9743 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): -0.066

Product Information

• Purity: 95%