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

• ChemBase ID: 188732
• Molecular Formular: C15H23ClN2O3S
• Molecular Mass: 346.87272
• Monoisotopic Mass: 346.11179129
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCS(=O)(=O)CC)cccc1=O.Cl
• Canonical SMILES: CCS(=O)(=O)CCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C15H22N2O3S.ClH/c1-2-21(19,20)7-6-16-9-12-8-13(11-16)14-4-3-5-15(18)17(14)10-12;/h3-5,12-13H,2,6-11H2,1H3;1H/t12-,13-;/m0./s1
• InChIKey: BZKWKFCASMRSFG-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244642
• PubChem CID: 52993621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0569966
• LogD (pH = 7.4): -0.81202865
• Log P: -0.708116
• Molar Refractivity: 84.956 cm^3
• Polarizability: 32.61633 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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