(8S)-6-butyl-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: 190068
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N3O2/c1-4-5-10-22-12-17(24)23-16(19(22)25)11-14-13-8-6-7-9-15(13)21-18(14)20(23,2)3/h6-9,16,21H,4-5,10-12H2,1-3H3/t16-/m0/s1
• InChIKey: SFHJTOQYARMXDQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-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-butyl-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: 164245978
• PubChem CID: 7079098

CALCULATED PROPERTIES

• Acid pKa: 15.21489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2529173
• LogD (pH = 7.4): 2.2529173
• Log P: 2.2529173
• Molar Refractivity: 96.9625 cm^3
• Polarizability: 38.585804 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds