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

• ChemBase ID: 195810
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: N12C(c3c(C[C@H]1C(=O)NCC2=O)c1c([nH]3)cccc1)c1ccccc1
• Canonical SMILES: O=C1NCC(=O)N2[C@H]1Cc1c(C2c2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N3O2/c24-17-11-21-20(25)16-10-14-13-8-4-5-9-15(13)22-18(14)19(23(16)17)12-6-2-1-3-7-12/h1-9,16,19,22H,10-11H2,(H,21,25)/t16-,19?/m0/s1
• InChIKey: LVMJIHHDOXUTII-UCFFOFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-phenyl-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-phenyl-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: 164251720
• PubChem CID: 16398655

CALCULATED PROPERTIES

• Acid pKa: 11.552969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7924305
• LogD (pH = 7.4): 1.7924037
• Log P: 1.7924308
• Molar Refractivity: 93.418 cm^3
• Polarizability: 37.12991 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds