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

• ChemBase ID: 197599
• Molecular Formular: C25H26N4O4
• Molecular Mass: 446.49834
• Monoisotopic Mass: 446.19540533
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC(C)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CC(CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N4O4/c1-15(2)10-11-27-14-22(30)28-21(25(27)31)13-19-18-8-3-4-9-20(18)26-23(19)24(28)16-6-5-7-17(12-16)29(32)33/h3-9,12,15,21,24,26H,10-11,13-14H2,1-2H3/t21-,24?/m0/s1
• InChIKey: WVURHXBQJVJIRJ-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-methylbutyl)-2-(3-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-(3-methylbutyl)-2-(3-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: 164253509
• PubChem CID: 16399002

CALCULATED PROPERTIES

• Acid pKa: 15.169917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5670092
• LogD (pH = 7.4): 3.5670092
• Log P: 3.5670092
• Molar Refractivity: 124.0616 cm^3
• Polarizability: 48.185207 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds