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

• ChemBase ID: 119425
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](N)C)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)[C@@H](N)C.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/c1-9(15)14(19)16-6-10-5-11(8-16)12-3-2-4-13(18)17(12)7-10;/h2-4,9-11H,5-8,15H2,1H3;1H/t9-,10?,11?;/m0./s1
• InChIKey: GSSZCDLWMSVSOQ-IGUXDCQPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107585
• PubChem CID: 44667831

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6754043
• LogD (pH = 7.4): -2.045833
• Log P: -1.0252769
• Molar Refractivity: 74.3478 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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