(8S)-6-butyl-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: 195487
• Molecular Formular: C26H29N3O2
• Molecular Mass: 415.52736
• Monoisotopic Mass: 415.22597718
• SMILES: c12c(C[C@@H]3N(C1CCc1ccccc1)C(=O)CN(C3=O)CCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C26H29N3O2/c1-2-3-15-28-17-24(30)29-22(14-13-18-9-5-4-6-10-18)25-20(16-23(29)26(28)31)19-11-7-8-12-21(19)27-25/h4-12,22-23,27H,2-3,13-17H2,1H3/t22?,23-/m0/s1
• InChIKey: ORTOMTKKFOCLOI-WCSIJFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-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-butyl-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: 164251397
• PubChem CID: 16398588

CALCULATED PROPERTIES

• Acid pKa: 15.280336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.073236
• LogD (pH = 7.4): 4.0732355
• Log P: 4.073236
• Molar Refractivity: 121.5443 cm^3
• Polarizability: 48.203335 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds