(8S)-2,6-bis(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: 196095
• Molecular Formular: C30H29N3O2
• Molecular Mass: 463.57016
• Monoisotopic Mass: 463.22597718
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CCc2ccccc2)CC(=O)N2[C@H]1Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C30H29N3O2/c34-28-20-32(18-17-22-11-5-2-6-12-22)30(35)27-19-24-23-13-7-8-14-25(23)31-29(24)26(33(27)28)16-15-21-9-3-1-4-10-21/h1-14,26-27,31H,15-20H2/t26?,27-/m0/s1
• InChIKey: RQWAREKLGFCLKA-GEVKEYJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2,6-bis(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)-2,6-bis(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: 164252005
• PubChem CID: 16398715

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.762471
• LogD (pH = 7.4): 4.762471
• Log P: 4.762471
• Molar Refractivity: 137.0383 cm^3
• Polarizability: 54.1377 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds