(8S)-6-(4-methylcyclohexyl)-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: 204008
• Molecular Formular: C29H33N3O2
• Molecular Mass: 455.59122
• Monoisotopic Mass: 455.25727731
• SMILES: c12c(C[C@@H]3N(C(=O)CN(C3=O)C3CCC(CC3)C)C1CCc1ccccc1)c1c([nH]2)cccc1
• Canonical SMILES: CC1CCC(CC1)N1CC(=O)N2[C@H](C1=O)Cc1c(C2CCc2ccccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C29H33N3O2/c1-19-11-14-21(15-12-19)31-18-27(33)32-25(16-13-20-7-3-2-4-8-20)28-23(17-26(32)29(31)34)22-9-5-6-10-24(22)30-28/h2-10,19,21,25-26,30H,11-18H2,1H3/t19?,21?,25?,26-/m0/s1
• InChIKey: MQNZCVBKGSAPTR-WVPBVZPFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(4-methylcyclohexyl)-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-(4-methylcyclohexyl)-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: 164259918
• PubChem CID: 16401037

CALCULATED PROPERTIES

• Acid pKa: 15.280324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8356266
• LogD (pH = 7.4): 4.835626
• Log P: 4.8356266
• Molar Refractivity: 133.2335 cm^3
• Polarizability: 53.003136 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