(2S)-4-(2-ethylhexyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 190998
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)CC(CC)CCCC)C
• Canonical SMILES: CCCCC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3)CC
• InChI: InChI=1S/C23H31N3O2/c1-4-6-9-16(5-2)14-25-15-20(27)26-13-12-18-17-10-7-8-11-19(17)24-21(18)23(26,3)22(25)28/h7-8,10-11,16,24H,4-6,9,12-15H2,1-3H3/t16?,23-/m0/s1
• InChIKey: MNOBUIXIELKHGV-KESSSICBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-ethylhexyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(2-ethylhexyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164246908
• PubChem CID: 16397609

CALCULATED PROPERTIES

• Acid pKa: 15.005493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6872103
• LogD (pH = 7.4): 3.6872103
• Log P: 3.6872103
• Molar Refractivity: 110.8934 cm^3
• Polarizability: 44.117535 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds