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

• ChemBase ID: 203095
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: [C@@]12(N(C(=O)N(C2=O)CCCCCCCCCCCC)CCc2c1[nH]c1c2cccc1)C
• Canonical SMILES: CCCCCCCCCCCCN1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C26H37N3O2/c1-3-4-5-6-7-8-9-10-11-14-18-28-24(30)26(2)23-21(17-19-29(26)25(28)31)20-15-12-13-16-22(20)27-23/h12-13,15-16,27H,3-11,14,17-19H2,1-2H3/t26-/m0/s1
• InChIKey: PWVSILVMYYCGIM-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-dodecyl-2-methyl-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)-4-dodecyl-2-methyl-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: 164259005
• PubChem CID: 16400527

CALCULATED PROPERTIES

• Acid pKa: 15.004288
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.305427
• LogD (pH = 7.4): 6.305427
• Log P: 6.305427
• Molar Refractivity: 124.8659 cm^3
• Polarizability: 49.6519 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds