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

• ChemBase ID: 190959
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)C(CC)C)c1c([nH]2)cccc1
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H25N3O2/c1-5-12(2)22-11-17(24)23-16(19(22)25)10-14-13-8-6-7-9-15(13)21-18(14)20(23,3)4/h6-9,12,16,21H,5,10-11H2,1-4H3/t12?,16-/m0/s1
• InChIKey: JXVKMIMOPKYYME-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-2,2-dimethyl-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-(sec-butyl)-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: 164246869
• PubChem CID: 16397605

CALCULATED PROPERTIES

• Acid pKa: 15.214879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2249238
• LogD (pH = 7.4): 2.2249238
• Log P: 2.2249238
• Molar Refractivity: 96.7803 cm^3
• Polarizability: 38.585804 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