11-(3-aminopropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 114751
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: n12c(C3CN(CC(C2)C3)CCCN)cccc1=O
• Canonical SMILES: NCCCN1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C14H21N3O/c15-5-2-6-16-8-11-7-12(10-16)13-3-1-4-14(18)17(13)9-11/h1,3-4,11-12H,2,5-10,15H2
• InChIKey: QKNHBHAWXBIPFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(3-aminopropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: 11-(3-aminopropyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: 3-(3-Aminopropyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]- diazocin-8-one

Database IDs

• MDL Number: MFCD09864109
• PubChem SID: 162099656
• PubChem CID: 45496285

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.2573457
• LogD (pH = 7.4): -4.058195
• Log P: -0.6338297
• Molar Refractivity: 75.0382 cm^3
• Polarizability: 28.108376 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.057

Product Information

• Purity: 95+%