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

• ChemBase ID: 203686
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCOC)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: COCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2OCC)[nH]c2c1cccc2
• InChI: InChI=1S/C25H27N3O4/c1-3-32-21-11-7-5-9-17(21)24-23-18(16-8-4-6-10-19(16)26-23)14-20-25(30)27(12-13-31-2)15-22(29)28(20)24/h4-11,20,24,26H,3,12-15H2,1-2H3/t20-,24?/m0/s1
• InChIKey: WIVWELDCWZJQFR-QHELBMECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(2-methoxyethyl)-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)-2-(2-ethoxyphenyl)-6-(2-methoxyethyl)-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: 164259596
• PubChem CID: 16400868

CALCULATED PROPERTIES

• Acid pKa: 15.167781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.168268
• LogD (pH = 7.4): 2.168268
• Log P: 2.168268
• Molar Refractivity: 120.57 cm^3
• Polarizability: 47.697033 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds