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

• ChemBase ID: 119429
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](N)C(CC)C)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CCC([C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N)C.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-3-11(2)16(18)17(22)19-8-12-7-13(10-19)14-5-4-6-15(21)20(14)9-12;/h4-6,11-13,16H,3,7-10,18H2,1-2H3;1H/t11?,12?,13?,16-;/m0./s1
• InChIKey: JAYQNFWOWUJNHY-MEIOGHCASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107589
• PubChem CID: 44667928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.40848
• LogD (pH = 7.4): -0.8207009
• Log P: 0.30678695
• Molar Refractivity: 87.9444 cm^3
• Polarizability: 33.316284 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: Rare Derivatives of Natural Compounds