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

• ChemBase ID: 193352
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCCCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-2-3-4-7-10-22-13-19(24)23-12-17-15(11-18(23)20(22)25)14-8-5-6-9-16(14)21-17/h5-6,8-9,18,21H,2-4,7,10-13H2,1H3/t18-/m0/s1
• InChIKey: VHCFMJGWISXLHW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-hexyl-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-hexyl-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: 164249262
• PubChem CID: 7003666

CALCULATED PROPERTIES

• Acid pKa: 15.358375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4449031
• LogD (pH = 7.4): 2.4449031
• Log P: 2.4449031
• Molar Refractivity: 97.1075 cm^3
• Polarizability: 38.58642 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds