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

• ChemBase ID: 205866
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCOCC)c1c([nH]2)cccc1
• Canonical SMILES: CCOCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H31N3O3/c1-2-33-16-8-15-29-18-25(31)30-23(14-13-19-9-4-3-5-10-19)26-21(17-24(30)27(29)32)20-11-6-7-12-22(20)28-26/h3-7,9-12,23-24,28H,2,8,13-18H2,1H3/t23?,24-/m0/s1
• InChIKey: ITKRNTJIELMOCI-CGAIIQECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(3-ethoxypropyl)-2-(2-phenylethyl)-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-(3-ethoxypropyl)-2-(2-phenylethyl)-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: 164261776
• PubChem CID: 16401467

CALCULATED PROPERTIES

• Acid pKa: 15.280335
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.119129
• LogD (pH = 7.4): 3.119129
• Log P: 3.119129
• Molar Refractivity: 128.3282 cm^3
• Polarizability: 50.72053 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds