(8S)-6-hexyl-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: 191200
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCCCCC)c1c([nH]2)cccc1
• Canonical SMILES: CCCCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C22H29N3O2/c1-4-5-6-9-12-24-14-19(26)25-18(21(24)27)13-16-15-10-7-8-11-17(15)23-20(16)22(25,2)3/h7-8,10-11,18,23H,4-6,9,12-14H2,1-3H3/t18-/m0/s1
• InChIKey: VZCGQPPERJYZQH-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-hexyl-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-hexyl-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: 164247110
• PubChem CID: 1769520

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.1420548
• LogD (pH = 7.4): 3.1420548
• Log P: 3.1420548
• Molar Refractivity: 106.1645 cm^3
• Polarizability: 42.27397 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.21489
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds