(2S)-4-(butan-2-yl)-9-(2-chlorophenyl)-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: 205003
• Molecular Formular: C25H26ClN3O2
• Molecular Mass: 435.94584
• Monoisotopic Mass: 435.17135477
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)C(CC)C)c1c(Cl)cccc1)c1c([nH]3)cccc1)C
• Canonical SMILES: CCC(N1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccccc1Cl)cccc3)C
• InChI: InChI=1S/C25H26ClN3O2/c1-4-15(2)28-14-21(30)29-13-18(16-9-5-7-11-19(16)26)22-17-10-6-8-12-20(17)27-23(22)25(29,3)24(28)31/h5-12,15,18,27H,4,13-14H2,1-3H3/t15?,18?,25-/m0/s1
• InChIKey: LYCAFHNRNMDXRL-LAMGQWKJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-9-(2-chlorophenyl)-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)-9-(2-chlorophenyl)-2-methyl-4-(sec-butyl)-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: 164260913
• PubChem CID: 16401272

CALCULATED PROPERTIES

• Acid pKa: 14.901647
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0633593
• LogD (pH = 7.4): 4.0633593
• Log P: 4.0633593
• Molar Refractivity: 121.808 cm^3
• Polarizability: 48.196323 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds