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

• ChemBase ID: 119427
• Molecular Formular: C16H24ClN3O2
• Molecular Mass: 325.83366
• Monoisotopic Mass: 325.1557047
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](N)C(C)C)C[C@H](C2)C3)cccc1=O.Cl
• Canonical SMILES: CC([C@@H](C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N)C.Cl
• InChI: InChI=1S/C16H23N3O2.ClH/c1-10(2)15(17)16(21)18-7-11-6-12(9-18)13-4-3-5-14(20)19(13)8-11;/h3-5,10-12,15H,6-9,17H2,1-2H3;1H/t11?,12?,15-;/m0./s1
• InChIKey: INMLUSYDHZWWSK-JMPXZIPMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107587
• PubChem CID: 44666902

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.857096
• LogD (pH = 7.4): -1.2724457
• Log P: -0.13778171
• Molar Refractivity: 83.3434 cm^3
• Polarizability: 31.476702 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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