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

• ChemBase ID: 120176
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: n12c([C@@H]3CN(C(=O)CNC)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CNCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/c1-15-6-14(19)16-7-10-5-11(9-16)12-3-2-4-13(18)17(12)8-10;/h2-4,10-11,15H,5-9H2,1H3;1H
• InChIKey: AZPNNFYIXVQJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214529
• PubChem CID: 56763464

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1373577
• LogD (pH = 7.4): -2.585885
• Log P: -1.1614608
• Molar Refractivity: 74.6285 cm^3
• Polarizability: 27.800093 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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