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

• ChemBase ID: 189109
• Molecular Formular: C23H31ClN2O3S
• Molecular Mass: 451.02184
• Monoisotopic Mass: 450.17439154
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCS(=O)(=O)c2ccc(C(C)(C)C)cc2)cccc1=O.Cl
• Canonical SMILES: O=c1cccc2n1C[C@H]1CN(C[C@@H]2C1)CCS(=O)(=O)c1ccc(cc1)C(C)(C)C.Cl
• InChI: InChI=1S/C23H30N2O3S.ClH/c1-23(2,3)19-7-9-20(10-8-19)29(27,28)12-11-24-14-17-13-18(16-24)21-5-4-6-22(26)25(21)15-17;/h4-10,17-18H,11-16H2,1-3H3;1H/t17-,18-;/m0./s1
• InChIKey: RYDKUTUSOKDYKE-APTPAJQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245019
• PubChem CID: 52993638

CALCULATED PROPERTIES

• Acid pKa: 19.222542
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2963778
• LogD (pH = 7.4): 2.3764005
• Log P: 2.4424691
• Molar Refractivity: 118.4849 cm^3
• Polarizability: 45.75653 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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