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

• ChemBase ID: 206885
• Molecular Formular: C27H25N3O2S
• Molecular Mass: 455.5713
• Monoisotopic Mass: 455.16674806
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)Cc1sccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(Cc2cccs2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C27H25N3O2S/c31-25-17-29(16-19-9-6-14-33-19)27(32)24-15-21-20-10-4-5-11-22(20)28-26(21)23(30(24)25)13-12-18-7-2-1-3-8-18/h1-11,14,23-24,28H,12-13,15-17H2/t23?,24-/m0/s1
• InChIKey: DKYDPEFQDCZSGI-CGAIIQECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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-(2-phenylethyl)-6-(thiophen-2-ylmethyl)-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: 164262795
• PubChem CID: 16401714

CALCULATED PROPERTIES

• Acid pKa: 15.280316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.386691
• LogD (pH = 7.4): 4.386691
• Log P: 4.386691
• Molar Refractivity: 129.1732 cm^3
• Polarizability: 50.901733 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds