(8S)-6-cyclohexyl-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: 205325
• Molecular Formular: C26H26N4O4
• Molecular Mass: 458.50904
• Monoisotopic Mass: 458.19540533
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c(C2c2ccc([N+](=O)[O-])cc2)[nH]c2c1cccc2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(c1ccc(cc1)[N+](=O)[O-])c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C26H26N4O4/c31-23-15-28(17-6-2-1-3-7-17)26(32)22-14-20-19-8-4-5-9-21(19)27-24(20)25(29(22)23)16-10-12-18(13-11-16)30(33)34/h4-5,8-13,17,22,25,27H,1-3,6-7,14-15H2/t22-,25?/m0/s1
• InChIKey: SCVTZUZOYRKTOU-XADRRFQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-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-cyclohexyl-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: 164261235
• PubChem CID: 16401344

CALCULATED PROPERTIES

• Acid pKa: 15.169935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7553616
• LogD (pH = 7.4): 3.7553616
• Log P: 3.7553616
• Molar Refractivity: 126.6536 cm^3
• Polarizability: 49.29897 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