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

• ChemBase ID: 193378
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccc(cc1)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c1-14-6-8-15(9-7-14)11-24-13-21(26)25-12-19-17(10-20(25)22(24)27)16-4-2-3-5-18(16)23-19/h2-9,20,23H,10-13H2,1H3/t20-/m0/s1
• InChIKey: CAMQEKZFPBICDB-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[(4-methylphenyl)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-[(4-methylphenyl)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: 164249288
• PubChem CID: 7003667

CALCULATED PROPERTIES

• Acid pKa: 15.3583555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4697611
• LogD (pH = 7.4): 2.4697611
• Log P: 2.4697611
• Molar Refractivity: 103.6857 cm^3
• Polarizability: 40.7422 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds