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

• ChemBase ID: 198875
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C(CC)C)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-4-11(2)21-10-17(23)22-12(3)18-14(9-16(22)19(21)24)13-7-5-6-8-15(13)20-18/h5-8,11-12,16,20H,4,9-10H2,1-3H3/t11?,12?,16-/m0/s1
• InChIKey: FRWKGDXMHKAFBM-PPUFBPAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-2-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-methyl-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: 164254785
• PubChem CID: 16399274

CALCULATED PROPERTIES

• Acid pKa: 15.2869835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.944347
• LogD (pH = 7.4): 1.944347
• Log P: 1.944347
• Molar Refractivity: 92.1421 cm^3
• Polarizability: 36.742435 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds