(2S)-2-methyl-4-(2-phenylethyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 199941
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCc2ccccc2)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: O=C1N(CCc2ccccc2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H21N3O2/c1-22-19-17(16-9-5-6-10-18(16)23-19)12-14-25(22)21(27)24(20(22)26)13-11-15-7-3-2-4-8-15/h2-10,23H,11-14H2,1H3/t22-/m0/s1
• InChIKey: XZNYWAUNWUEASZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methyl-4-(2-phenylethyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-2-methyl-4-(2-phenylethyl)-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164255851
• PubChem CID: 6576347

CALCULATED PROPERTIES

• Acid pKa: 15.004288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.438113
• LogD (pH = 7.4): 3.438113
• Log P: 3.438113
• Molar Refractivity: 103.5519 cm^3
• Polarizability: 40.821724 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds