(8S)-6-(3-ethoxypropyl)-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: 204398
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: N12[C@H](C(=O)N(CC2=O)CCCOCC)Cc2c(C1c1ccc([N+](=O)[O-])cc1)[nH]c1c2cccc1
• Canonical SMILES: CCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)[N+](=O)[O-])[nH]c2c1cccc2
• InChI: InChI=1S/C25H26N4O5/c1-2-34-13-5-12-27-15-22(30)28-21(25(27)31)14-19-18-6-3-4-7-20(18)26-23(19)24(28)16-8-10-17(11-9-16)29(32)33/h3-4,6-11,21,24,26H,2,5,12-15H2,1H3/t21-,24?/m0/s1
• InChIKey: AOSWPMGFVWOZOG-XEGCMXMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-ethoxypropyl)-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-(3-ethoxypropyl)-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: 164260308
• PubChem CID: 16401126

CALCULATED PROPERTIES

• Acid pKa: 15.169945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3258832
• LogD (pH = 7.4): 2.3258832
• Log P: 2.3258832
• Molar Refractivity: 126.2969 cm^3
• Polarizability: 48.88772 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds