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

• ChemBase ID: 190987
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)C1CCCCC1)c1c([nH]2)cccc1
• Canonical SMILES: O=C1N(CC(=O)N2[C@H]1Cc1c3ccccc3[nH]c1C2(C)C)C1CCCCC1
• InChI: InChI=1S/C22H27N3O2/c1-22(2)20-16(15-10-6-7-11-17(15)23-20)12-18-21(27)24(13-19(26)25(18)22)14-8-4-3-5-9-14/h6-7,10-11,14,18,23H,3-5,8-9,12-13H2,1-2H3/t18-/m0/s1
• InChIKey: WUICPVVSJMZWBM-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-2,2-dimethyl-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-dimethyl-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: 164246897
• PubChem CID: 1761863

CALCULATED PROPERTIES

• Acid pKa: 15.214878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.728289
• LogD (pH = 7.4): 2.728289
• Log P: 2.728289
• Molar Refractivity: 104.1031 cm^3
• Polarizability: 41.540836 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds