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

• ChemBase ID: 198842
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CC(C)C)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CC(CN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O2/c1-11(2)9-21-10-17(23)22-12(3)18-14(8-16(22)19(21)24)13-6-4-5-7-15(13)20-18/h4-7,11-12,16,20H,8-10H2,1-3H3/t12?,16-/m0/s1
• InChIKey: QBTWTINDWOTION-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-methyl-6-(2-methylpropyl)-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-(2-methylpropyl)-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: 164254752
• PubChem CID: 16399268

CALCULATED PROPERTIES

• Acid pKa: 15.286994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8927449
• LogD (pH = 7.4): 1.8927449
• Log P: 1.8927449
• Molar Refractivity: 92.1949 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