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

• ChemBase ID: 193189
• Molecular Formular: C19H17N3O3
• Molecular Mass: 335.35658
• Monoisotopic Mass: 335.12699142
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1occc1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C19H17N3O3/c23-18-11-21(9-12-4-3-7-25-12)19(24)17-8-14-13-5-1-2-6-15(13)20-16(14)10-22(17)18/h1-7,17,20H,8-11H2/t17-/m0/s1
• InChIKey: DDKWLINEIINWNU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164249099
• PubChem CID: 906462

CALCULATED PROPERTIES

• Acid pKa: 15.358346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0165864
• LogD (pH = 7.4): 1.0165864
• Log P: 1.0165864
• Molar Refractivity: 91.0354 cm^3
• Polarizability: 35.83004 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds