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

• ChemBase ID: 119485
• Molecular Formular: C15H22ClN3O2
• Molecular Mass: 311.80708
• Monoisotopic Mass: 311.14005464
• SMILES: n12c([C@@H]3CN(C(=O)CCCN)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: NCCCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C15H21N3O2.ClH/c16-6-2-5-14(19)17-8-11-7-12(10-17)13-3-1-4-15(20)18(13)9-11;/h1,3-4,11-12H,2,5-10,16H2;1H
• InChIKey: ZJGULXKKHUAAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107621
• PubChem CID: 51051786

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.086629
• LogD (pH = 7.4): -3.5265105
• Log P: -1.0683672
• Molar Refractivity: 79.3083 cm^3
• Polarizability: 29.637924 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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