(8S)-6-[2-(4-methoxyphenyl)ethyl]-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: 190962
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCc1ccc(cc1)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccc(cc1)CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O3/c1-25(2)23-19(18-6-4-5-7-20(18)26-23)14-21-24(30)27(15-22(29)28(21)25)13-12-16-8-10-17(31-3)11-9-16/h4-11,21,26H,12-15H2,1-3H3/t21-/m0/s1
• InChIKey: FKEBGNQYRQATGB-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-[2-(4-methoxyphenyl)ethyl]-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-[2-(4-methoxyphenyl)ethyl]-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: 164246872
• PubChem CID: 1761842

CALCULATED PROPERTIES

• Acid pKa: 15.214889
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7844815
• LogD (pH = 7.4): 2.7844815
• Log P: 2.7844815
• Molar Refractivity: 118.9197 cm^3
• Polarizability: 47.014847 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds