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

• ChemBase ID: 205074
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)Cc1c(C2)c2c([nH]1)cccc2)C(c1ccccc1)C
• Canonical SMILES: CC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-14(15-7-3-2-4-8-15)24-13-21(26)25-12-19-17(11-20(25)22(24)27)16-9-5-6-10-18(16)23-19/h2-10,14,20,23H,11-13H2,1H3/t14?,20-/m0/s1
• InChIKey: VJKHLBNQKFPUQD-LGTGAQBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(1-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-(1-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: 164260984
• PubChem CID: 16401288

CALCULATED PROPERTIES

• Acid pKa: 15.358341
• 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: 40.820667 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