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

• ChemBase ID: 195372
• Molecular Formular: C28H27N3O3
• Molecular Mass: 453.53228
• Monoisotopic Mass: 453.20524174
• SMILES: N12[C@H](C(=O)N(CC2=O)Cc2occc2)Cc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• Canonical SMILES: O=C1CN(Cc2ccco2)C(=O)[C@H]2N1C(c1ccc(cc1)C(C)C)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H27N3O3/c1-17(2)18-9-11-19(12-10-18)27-26-22(21-7-3-4-8-23(21)29-26)14-24-28(33)30(16-25(32)31(24)27)15-20-6-5-13-34-20/h3-13,17,24,27,29H,14-16H2,1-2H3/t24-,27?/m0/s1
• InChIKey: KNIZGKMBXSQBRX-BXXZMZEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(furan-2-ylmethyl)-2-[4-(propan-2-yl)phenyl]-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-(4-isopropylphenyl)-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: 164251282
• PubChem CID: 16398565

CALCULATED PROPERTIES

• Acid pKa: 15.169926
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.045836
• LogD (pH = 7.4): 4.045836
• Log P: 4.045836
• Molar Refractivity: 129.509 cm^3
• Polarizability: 50.872395 Å^3
• Polar Surface Area: 69.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds