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

• ChemBase ID: 192418
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)Cc1occc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(Cc2ccco2)CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C
• InChI: InChI=1S/C21H21N3O3/c1-21(2)19-15(14-7-3-4-8-16(14)22-19)10-17-20(26)23(12-18(25)24(17)21)11-13-6-5-9-27-13/h3-9,17,22H,10-12H2,1-2H3/t17-/m0/s1
• InChIKey: XRWKSJWSNUPEHA-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(furan-2-ylmethyl)-2,2-dimethyl-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)-2,2-dimethyl-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: 164248328
• PubChem CID: 1776555

CALCULATED PROPERTIES

• Acid pKa: 15.214868
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7137381
• LogD (pH = 7.4): 1.7137381
• Log P: 1.7137381
• Molar Refractivity: 100.0924 cm^3
• Polarizability: 39.51093 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds