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

• ChemBase ID: 190132
• 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)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C22H21N3O2/c1-22(2)19-16(15-10-6-7-11-17(15)23-19)12-18-20(26)24(21(27)25(18)22)13-14-8-4-3-5-9-14/h3-11,18,23H,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: YWVZSRSKYWCHBZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-13-benzyl-10,10-dimethyl-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)-13-benzyl-10,10-dimethyl-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: 164246042
• PubChem CID: 7079134

CALCULATED PROPERTIES

• Acid pKa: 14.680541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4138374
• LogD (pH = 7.4): 3.4138374
• Log P: 3.4138374
• Molar Refractivity: 103.1406 cm^3
• Polarizability: 40.82041 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