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

• ChemBase ID: 198585
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)CCC)C2C)c2c([nH]1)cccc2
• Canonical SMILES: CCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-3-8-20-10-16(22)21-11(2)17-13(9-15(21)18(20)23)12-6-4-5-7-14(12)19-17/h4-7,11,15,19H,3,8-10H2,1-2H3/t11?,15-/m0/s1
• InChIKey: XAMGJFIALRERFN-MHTVFEQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-methyl-6-propyl-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-propyl-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: 164254495
• PubChem CID: 16399203

CALCULATED PROPERTIES

• Acid pKa: 15.286995
• 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: 34.899082 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