(2S)-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 202835
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)C)C
• Canonical SMILES: O=C1CN(C)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C16H17N3O2/c1-16-14-11(10-5-3-4-6-12(10)17-14)7-8-19(16)13(20)9-18(2)15(16)21/h3-6,17H,7-9H2,1-2H3/t16-/m0/s1
• InChIKey: VKYQRQFMTHGVRI-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-2,4-dimethyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164258745
• PubChem CID: 6570790

CALCULATED PROPERTIES

• Acid pKa: 15.005498
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.66463256
• LogD (pH = 7.4): 0.66463256
• Log P: 0.66463256
• Molar Refractivity: 78.7452 cm^3
• Polarizability: 31.212395 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