(1S,9R)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 119430
• Molecular Formular: C20H24ClN3O2
• Molecular Mass: 373.87646
• Monoisotopic Mass: 373.1557047
• SMILES: n12c([C@@H]3CN(C(=O)[C@H](Cc4ccccc4)N)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: N[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1.Cl
• InChI: InChI=1S/C20H23N3O2.ClH/c21-17(10-14-5-2-1-3-6-14)20(25)22-11-15-9-16(13-22)18-7-4-8-19(24)23(18)12-15;/h1-8,15-17H,9-13,21H2;1H/t15?,16?,17-;/m0./s1
• InChIKey: FYZHAAHTWBYRSC-NVZCODBPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107816
• PubChem CID: 44667333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7604814
• LogD (pH = 7.4): -0.06649582
• Log P: 0.63104945
• Molar Refractivity: 98.9668 cm^3
• Polarizability: 37.383495 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