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

• ChemBase ID: 194391
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)CCc1ccccc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1N(CCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H21N3O2/c26-21-14-24(11-10-15-6-2-1-3-7-15)22(27)20-12-17-16-8-4-5-9-18(16)23-19(17)13-25(20)21/h1-9,20,23H,10-14H2/t20-/m0/s1
• InChIKey: OZMYGEQSHRFQCI-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-phenylethyl)-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-(2-phenylethyl)-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: 164250301
• PubChem CID: 11874707

CALCULATED PROPERTIES

• Acid pKa: 15.358374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.245001
• LogD (pH = 7.4): 2.245001
• Log P: 2.245001
• Molar Refractivity: 103.3995 cm^3
• Polarizability: 40.82322 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds