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

• ChemBase ID: 202347
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)CCC(C)C)c1c([nH]3)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)CCC(C)C
• InChI: InChI=1S/C27H31N3O3/c1-4-33-23-12-8-6-10-19(23)26-25-20(18-9-5-7-11-21(18)28-25)15-22-27(32)29(14-13-17(2)3)16-24(31)30(22)26/h5-12,17,22,26,28H,4,13-16H2,1-3H3/t22-,26?/m0/s1
• InChIKey: SQQHPQJRPCDOMT-CHQVSRGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-2-(2-ethoxyphenyl)-6-(3-methylbutyl)-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-(3-methylbutyl)-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: 164258257
• PubChem CID: 16400103

CALCULATED PROPERTIES

• Acid pKa: 15.167788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8261616
• LogD (pH = 7.4): 3.8261616
• Log P: 3.8261616
• Molar Refractivity: 127.9487 cm^3
• Polarizability: 50.69927 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds