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

• ChemBase ID: 201720
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](CC(C)C)N)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CC(C[C@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N)C.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-11(2)6-14(18)17(22)19-8-12-7-13(10-19)15-4-3-5-16(21)20(15)9-12;/h3-5,11-14H,6-10,18H2,1-2H3;1H/t12?,13?,14-;/m1./s1
• InChIKey: UCUJIGGHQJZUKM-YLIRPONSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164257630
• PubChem CID: 52993899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4464834
• LogD (pH = 7.4): -0.8313099
• Log P: 0.22883323
• Molar Refractivity: 88.0214 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
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds