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

• ChemBase ID: 119431
• Molecular Formular: C16H24ClN3O2S
• Molecular Mass: 357.89866
• Monoisotopic Mass: 357.1277757
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](N)CCSC)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N.Cl
• InChI: InChI=1S/C16H23N3O2S.ClH/c1-22-6-5-13(17)16(21)18-8-11-7-12(10-18)14-3-2-4-15(20)19(14)9-11;/h2-4,11-13H,5-10,17H2,1H3;1H/t11?,12?,13-;/m0./s1
• InChIKey: YLMAYMSUQMXDHT-OIIXLESESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107865
• PubChem CID: 51051781

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.0397193
• LogD (pH = 7.4): -1.418908
• Log P: -0.37384856
• Molar Refractivity: 91.4365 cm^3
• Polarizability: 34.539944 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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