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

• ChemBase ID: 206136
• Molecular Formular: C27H29N3O2
• Molecular Mass: 427.53806
• Monoisotopic Mass: 427.22597718
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C1CCCCC1)c1c([nH]3)cccc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(c1ccccc1C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H29N3O2/c1-17-9-5-6-12-19(17)26-25-21(20-13-7-8-14-22(20)28-25)15-23-27(32)29(16-24(31)30(23)26)18-10-3-2-4-11-18/h5-9,12-14,18,23,26,28H,2-4,10-11,15-16H2,1H3/t23-,26?/m0/s1
• InChIKey: BDBPXXGUCDUYOI-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-2-(2-methylphenyl)-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)-6-cyclohexyl-2-(2-methylphenyl)-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: 164262046
• PubChem CID: 16401534

CALCULATED PROPERTIES

• Acid pKa: 15.169713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.328799
• LogD (pH = 7.4): 4.328799
• Log P: 4.328799
• Molar Refractivity: 124.3701 cm^3
• Polarizability: 49.22965 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