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

• ChemBase ID: 191721
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)C)c1c([nH]2)cccc1
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C17H19N3O2/c1-17(2)15-11(10-6-4-5-7-12(10)18-15)8-13-16(22)19(3)9-14(21)20(13)17/h4-7,13,18H,8-9H2,1-3H3/t13-/m0/s1
• InChIKey: XQHGNKZBVDKZMT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2,6-trimethyl-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)-2,2,6-trimethyl-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: 164247631
• PubChem CID: 905926

CALCULATED PROPERTIES

• Acid pKa: 15.214899
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9290184
• LogD (pH = 7.4): 0.9290184
• Log P: 0.9290184
• Molar Refractivity: 83.0889 cm^3
• Polarizability: 33.055798 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds