(8S)-6-benzyl-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: 201959
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)Cc3ccccc3)C2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C1CN(Cc2ccccc2)C(=O)[C@H]2N1C(C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N3O2/c1-14-21-17(16-9-5-6-10-18(16)23-21)11-19-22(27)24(13-20(26)25(14)19)12-15-7-3-2-4-8-15/h2-10,14,19,23H,11-13H2,1H3/t14?,19-/m0/s1
• InChIKey: DQXGFJGOBJYTOJ-PKDNWHCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-benzyl-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)-6-benzyl-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

Database IDs

• PubChem SID: 164257869
• PubChem CID: 16399971

CALCULATED PROPERTIES

• Acid pKa: 15.286978
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3729148
• LogD (pH = 7.4): 2.3729148
• Log P: 2.3729148
• Molar Refractivity: 103.0633 cm^3
• Polarizability: 40.820805 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds