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

• ChemBase ID: 193044
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)C(CC)C)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-3-11(2)20-10-17(22)21-9-15-13(8-16(21)18(20)23)12-6-4-5-7-14(12)19-15/h4-7,11,16,19H,3,8-10H2,1-2H3/t11?,16-/m0/s1
• InChIKey: OJYCYEBYXSXUJZ-NBFOKTCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-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)-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: 164248954
• PubChem CID: 16397986

CALCULATED PROPERTIES

• Acid pKa: 15.358362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5277721
• LogD (pH = 7.4): 1.5277721
• Log P: 1.5277721
• Molar Refractivity: 87.7233 cm^3
• Polarizability: 34.899384 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