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

• ChemBase ID: 119426
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: n12c([C@@H]3CN(C(=O)CN)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: NCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c14-5-13(18)15-6-9-4-10(8-15)11-2-1-3-12(17)16(11)7-9;/h1-3,9-10H,4-8,14H2;1H
• InChIKey: QXLXWQNJSCNJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107586
• PubChem CID: 44667225

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.081958
• LogD (pH = 7.4): -2.3978724
• Log P: -1.5940412
• Molar Refractivity: 69.8539 cm^3
• Polarizability: 25.963377 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