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

• ChemBase ID: 193263
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N12[C@H](C(=O)N(CC1=O)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C15H15N3O2/c1-17-8-14(19)18-7-12-10(6-13(18)15(17)20)9-4-2-3-5-11(9)16-12/h2-5,13,16H,6-8H2,1H3/t13-/m0/s1
• InChIKey: CIWAQKMRYNKWFA-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-methyl-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-methyl-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: 164249173
• PubChem CID: 6953757

CALCULATED PROPERTIES

• Acid pKa: 15.358388
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23186667
• LogD (pH = 7.4): 0.23186667
• Log P: 0.23186667
• Molar Refractivity: 74.0319 cm^3
• Polarizability: 29.371819 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