(2S)-9-(4-bromophenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 207899
• Molecular Formular: C26H28BrN3O2
• Molecular Mass: 494.42342
• Monoisotopic Mass: 493.13648915
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)CCC(C)C)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: CC(CCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3)C
• InChI: InChI=1S/C26H28BrN3O2/c1-16(2)12-13-29-15-22(31)30-14-20(17-8-10-18(27)11-9-17)23-19-6-4-5-7-21(19)28-24(23)26(30,3)25(29)32/h4-11,16,20,28H,12-15H2,1-3H3/t20?,26-/m0/s1
• InChIKey: VXROSZNFMDZMPW-GHZUAHJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-bromophenyl)-2-methyl-4-(3-methylbutyl)-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164263809
• PubChem CID: 16401980

CALCULATED PROPERTIES

• Acid pKa: 14.902283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5430803
• LogD (pH = 7.4): 4.54308
• Log P: 4.5430803
• Molar Refractivity: 129.3568 cm^3
• Polarizability: 50.83706 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds