(8S)-2,2-dimethyl-6-[(4-methylphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase ID: 190435
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1ccc(cc1)C)c1c([nH]2)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C24H25N3O2/c1-15-8-10-16(11-9-15)13-26-14-21(28)27-20(23(26)29)12-18-17-6-4-5-7-19(17)25-22(18)24(27,2)3/h4-11,20,25H,12-14H2,1-3H3/t20-/m0/s1
• InChIKey: RIJBGGMYBALXNE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,2-dimethyl-6-[(4-methylphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC Traditional name: (8S)-2,2-dimethyl-6-[(4-methylphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

Database IDs

• PubChem SID: 164246345
• PubChem CID: 1745345

CALCULATED PROPERTIES

• Acid pKa: 15.214874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1669128
• LogD (pH = 7.4): 3.1669128
• Log P: 3.1669128
• Molar Refractivity: 112.7427 cm^3
• Polarizability: 44.431183 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds