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

• ChemBase ID: 193144
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N12[C@H](C(=O)N(CC1=O)C1CCCCC1)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: O=C1CN(C2CCCCC2)C(=O)[C@H]2N1Cc1[nH]c3c(c1C2)cccc3
• InChI: InChI=1S/C20H23N3O2/c24-19-12-22(13-6-2-1-3-7-13)20(25)18-10-15-14-8-4-5-9-16(14)21-17(15)11-23(18)19/h4-5,8-9,13,18,21H,1-3,6-7,10-12H2/t18-/m0/s1
• InChIKey: BKVNXLBMAGVVNG-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-cyclohexyl-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-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: 164249054
• PubChem CID: 906435

CALCULATED PROPERTIES

• Acid pKa: 15.358361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0311372
• LogD (pH = 7.4): 2.0311372
• Log P: 2.0311372
• Molar Refractivity: 95.0461 cm^3
• Polarizability: 37.85442 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds