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

• ChemBase ID: 119685
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CNC3=O)c1c([nH]2)cccc1
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C16H17N3O2/c1-16(2)14-10(9-5-3-4-6-11(9)18-14)7-12-15(21)17-8-13(20)19(12)16/h3-6,12,18H,7-8H2,1-2H3,(H,17,21)/t12-/m0/s1
• InChIKey: MRUYFWDRTDTFGL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-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)-2,2-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
• Synonyms: (S)-6,6-dimethyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione

Database IDs

• PubChem SID: 162108086
• PubChem CID: 905937

CALCULATED PROPERTIES

• Acid pKa: 11.619215
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.705342
• LogD (pH = 7.4): 0.7053191
• Log P: 0.7053423
• Molar Refractivity: 78.1922 cm^3
• Polarizability: 31.213251 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds