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

• ChemBase ID: 193537
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1ccccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C21H19N3O2/c25-20-13-23(11-14-6-2-1-3-7-14)21(26)19-10-16-15-8-4-5-9-17(15)22-18(16)12-24(19)20/h1-9,19,22H,10-13H2/t19-/m0/s1
• InChIKey: JMRZUMJNCBAQBZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-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-benzyl-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: 164249447
• PubChem CID: 6953778

CALCULATED PROPERTIES

• Acid pKa: 15.3583555
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9563398
• LogD (pH = 7.4): 1.9563398
• Log P: 1.9563398
• Molar Refractivity: 98.6445 cm^3
• Polarizability: 38.97648 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