(8S)-6-(2-hydroxyethyl)-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: 197511
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(C[C@@H]3N(C1(C)C)C(=O)CN(C3=O)CCO)c1c([nH]2)cccc1
• Canonical SMILES: OCCN1CC(=O)N2[C@H](C1=O)Cc1c(C2(C)C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N3O3/c1-18(2)16-12(11-5-3-4-6-13(11)19-16)9-14-17(24)20(7-8-22)10-15(23)21(14)18/h3-6,14,19,22H,7-10H2,1-2H3/t14-/m0/s1
• InChIKey: OTOOAGGOXVCDSP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S)-6-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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: 164253421
• PubChem CID: 907537

CALCULATED PROPERTIES

• Acid pKa: 15.057071
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.23891637
• LogD (pH = 7.4): 0.23891635
• Log P: 0.23891637
• Molar Refractivity: 89.3812 cm^3
• Polarizability: 35.51731 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds