(2S)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 191675
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: [C@]12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CN(C2=O)Cc1occc1)C
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@]2(N1CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H19N3O3/c1-20-18-15(14-6-2-3-7-16(14)21-18)8-9-23(20)17(24)12-22(19(20)25)11-13-5-4-10-26-13/h2-7,10,21H,8-9,11-12H2,1H3/t20-/m0/s1
• InChIKey: YHJXZSFOBUCYHV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-(furan-2-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164247585
• PubChem CID: 7079550

CALCULATED PROPERTIES

• Acid pKa: 15.005488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4493524
• LogD (pH = 7.4): 1.4493523
• Log P: 1.4493524
• Molar Refractivity: 95.7487 cm^3
• Polarizability: 37.669064 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