(8S)-6-(butan-2-yl)-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: 195283
• Molecular Formular: C24H24N4O4
• Molecular Mass: 432.47176
• Monoisotopic Mass: 432.17975527
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)C(CC)C)c1c([nH]3)cccc1)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: CCC(N1CC(=O)N2[C@H](C1=O)Cc1c(C2c2cccc(c2)[N+](=O)[O-])[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H24N4O4/c1-3-14(2)26-13-21(29)27-20(24(26)30)12-18-17-9-4-5-10-19(17)25-22(18)23(27)15-7-6-8-16(11-15)28(31)32/h4-11,14,20,23,25H,3,12-13H2,1-2H3/t14?,20-,23?/m0/s1
• InChIKey: LAUHQKWVWDBCBB-UTHVCPNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(butan-2-yl)-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)-2-(3-nitrophenyl)-6-(sec-butyl)-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: 164251193
• PubChem CID: 16398541

CALCULATED PROPERTIES

• Acid pKa: 15.169909
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2519965
• LogD (pH = 7.4): 3.2519965
• Log P: 3.2519965
• Molar Refractivity: 119.3308 cm^3
• Polarizability: 46.34496 Å^3
• Polar Surface Area: 102.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds