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

• ChemBase ID: 192993
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCC)Cc1c([nH]c3c1cccc3)C2
• Canonical SMILES: CCCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c1-2-3-8-20-11-17(22)21-10-15-13(9-16(21)18(20)23)12-6-4-5-7-14(12)19-15/h4-7,16,19H,2-3,8-11H2,1H3/t16-/m0/s1
• InChIKey: QRXFYQWKXHDFCF-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-butyl-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-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: 164248903
• PubChem CID: 7003475

CALCULATED PROPERTIES

• Acid pKa: 15.358375
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5557657
• LogD (pH = 7.4): 1.5557657
• Log P: 1.5557657
• Molar Refractivity: 87.9055 cm^3
• Polarizability: 34.899384 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds