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

• ChemBase ID: 205315
• Molecular Formular: C28H30N4O4
• Molecular Mass: 486.5622
• Monoisotopic Mass: 486.22670546
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCCCC1)Cc1c(C2c2ccc([N+](=O)[O-])cc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CCCCCCC2)C(=O)[C@H]2N1C(c1ccc(cc1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H30N4O4/c33-25-17-30(19-8-4-2-1-3-5-9-19)28(34)24-16-22-21-10-6-7-11-23(21)29-26(22)27(31(24)25)18-12-14-20(15-13-18)32(35)36/h6-7,10-15,19,24,27,29H,1-5,8-9,16-17H2/t24-,27?/m0/s1
• InChIKey: TVIAZTZYEVPNEV-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclooctyl-2-(4-nitrophenyl)-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-cyclooctyl-2-(4-nitrophenyl)-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: 164261225
• PubChem CID: 16401341

CALCULATED PROPERTIES

• Acid pKa: 15.169935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.644499
• LogD (pH = 7.4): 4.644499
• Log P: 4.644499
• Molar Refractivity: 135.8556 cm^3
• Polarizability: 52.9803 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds