(15S)-10,10-dimethyl-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

• ChemBase ID: 191409
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N1(C(=O)N2C(c3c(C[C@H]2C1=O)c1c([nH]3)cccc1)(C)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(C)(C)c1c(C2)c2ccccc2[nH]1
• InChI: InChI=1S/C22H21N3O2/c1-13-7-6-8-14(11-13)24-20(26)18-12-16-15-9-4-5-10-17(15)23-19(16)22(2,3)25(18)21(24)27/h4-11,18,23H,12H2,1-3H3/t18-/m0/s1
• InChIKey: UMCXLSCKQMNPGB-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-10,10-dimethyl-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione
• IUPAC Traditional name: (15S)-10,10-dimethyl-13-(3-methylphenyl)-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraene-12,14-dione

Database IDs

• PubChem SID: 164247319
• PubChem CID: 7079426

CALCULATED PROPERTIES

• Acid pKa: 12.93744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8607442
• LogD (pH = 7.4): 3.860743
• Log P: 3.8607442
• Molar Refractivity: 103.3468 cm^3
• Polarizability: 40.725357 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds