9a-methyl-octahydro-1H-pyrrolo[1,2-a][1,3]diazepin-7-one

• ChemBase ID: 31402
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: N12C(NCCCC2)(CCC1=O)C
• Canonical SMILES: O=C1CCC2(N1CCCCN2)C
• InChI: InChI=1S/C9H16N2O/c1-9-5-4-8(12)11(9)7-3-2-6-10-9/h10H,2-7H2,1H3
• InChIKey: XUEKMUYLXWGPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-methyl-octahydro-1H-pyrrolo[1,2-a][1,3]diazepin-7-one
• IUPAC Traditional name: 9a-methyl-hexahydro-1H-pyrrolo[1,2-a][1,3]diazepin-7-one
• Synonyms: 9a-Methyl-octahydro-pyrrolo-[1,2-a][1,3]diazepin-7-one

Database IDs

• MDL Number: MFCD07400630
• PubChem SID: 160994709
• PubChem CID: 6497119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4687817
• LogD (pH = 7.4): -0.7344501
• Log P: 0.030700149
• Molar Refractivity: 47.2898 cm^3
• Polarizability: 18.585028 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false