(1S,9S)-11-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 197871
• Molecular Formular: C30H45ClN2O3
• Molecular Mass: 517.1429
• Monoisotopic Mass: 516.31187099
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2c(cc(C(CC)(C)C)cc2)C(CC)(C)C)O)cccc1=O.Cl
• Canonical SMILES: CCC(c1cc(ccc1OCC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O)C(CC)(C)C)(C)C.Cl
• InChI: InChI=1S/C30H44N2O3.ClH/c1-7-29(3,4)23-12-13-27(25(15-23)30(5,6)8-2)35-20-24(33)19-31-16-21-14-22(18-31)26-10-9-11-28(34)32(26)17-21;/h9-13,15,21-22,24,33H,7-8,14,16-20H2,1-6H3;1H
• InChIKey: UHPJPIHUQZBCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1S,9S)-11-{3-[2,4-bis(2-methylbutan-2-yl)phenoxy]-2-hydroxypropyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164253781
• PubChem CID: 52993839

CALCULATED PROPERTIES

• Acid pKa: 14.079019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3108797
• LogD (pH = 7.4): 4.0766535
• Log P: 5.096159
• Molar Refractivity: 145.2715 cm^3
• Polarizability: 55.741028 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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