(8S)-6-cyclohexyl-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: 195515
• Molecular Formular: C28H31N3O2
• Molecular Mass: 441.56464
• Monoisotopic Mass: 441.24162725
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCCCC3)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1C(CCc1ccccc1)c1c(C2)c2c([nH]1)cccc2
• InChI: InChI=1S/C28H31N3O2/c32-26-18-30(20-11-5-2-6-12-20)28(33)25-17-22-21-13-7-8-14-23(21)29-27(22)24(31(25)26)16-15-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,20,24-25,29H,2,5-6,11-12,15-18H2/t24?,25-/m0/s1
• InChIKey: ZDWFPXSTIVKVCP-BBMPLOMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-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-cyclohexyl-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: 164251425
• PubChem CID: 16398594

CALCULATED PROPERTIES

• Acid pKa: 15.280324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5486073
• LogD (pH = 7.4): 4.5486073
• Log P: 4.5486073
• Molar Refractivity: 128.6849 cm^3
• Polarizability: 51.157818 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds