(8S)-2-(4-bromophenyl)-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 201335
• Molecular Formular: C26H26BrN3O2
• Molecular Mass: 492.40754
• Monoisotopic Mass: 491.12083909
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2c2ccc(cc2)Br)[nH]c2c1cccc2
• Canonical SMILES: Brc1ccc(cc1)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)C1CCCCC1
• InChI: InChI=1S/C26H26BrN3O2/c27-17-12-10-16(11-13-17)25-24-20(19-8-4-5-9-21(19)28-24)14-22-26(32)29(15-23(31)30(22)25)18-6-2-1-3-7-18/h4-5,8-13,18,22,25,28H,1-3,6-7,14-15H2/t22-,25?/m0/s1
• InChIKey: YSKYLMZPKHKCIV-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(4-bromophenyl)-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2-(4-bromophenyl)-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164257245
• PubChem CID: 16399833

CALCULATED PROPERTIES

• Acid pKa: 15.169936
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.58413
• LogD (pH = 7.4): 4.58413
• Log P: 4.58413
• Molar Refractivity: 126.9517 cm^3
• Polarizability: 50.114567 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds