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

• ChemBase ID: 201182
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O2/c1-9-15-11(10-5-3-4-6-12(10)17-15)7-13-16(21)18(2)8-14(20)19(9)13/h3-6,9,13,17H,7-8H2,1-2H3/t9?,13-/m0/s1
• InChIKey: WFENVMYHTBGSMD-NCWAPJAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,6-dimethyl-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)-2,6-dimethyl-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: 164257092
• PubChem CID: 16399797

CALCULATED PROPERTIES

• Acid pKa: 15.287006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64844173
• LogD (pH = 7.4): 0.6484417
• Log P: 0.64844173
• Molar Refractivity: 78.4507 cm^3
• Polarizability: 31.213556 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds