(1S,9R)-11-(6-aminohexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 119433
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: n12c([C@@H]3CN(C(=O)CCCCCN)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: NCCCCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c18-8-3-1-2-6-16(21)19-10-13-9-14(12-19)15-5-4-7-17(22)20(15)11-13;/h4-5,7,13-14H,1-3,6,8-12,18H2;1H
• InChIKey: ZREZSGHYVWLTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(6-aminohexanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9R)-11-(6-aminohexanoyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• Synonyms: (1R,5S)-3-(6-aminohexanoyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride

Database IDs

• PubChem SID: 162107590
• PubChem CID: 44667017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2032313
• LogD (pH = 7.4): -2.783438
• Log P: -0.1792299
• Molar Refractivity: 88.5103 cm^3
• Polarizability: 33.316284 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds