(9S,10S)-9-methyl-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),11,13,15-tetraene-6,8-dione

• ChemBase ID: 182071
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: N12C3=C(C(=O)[C@H]([C@H]1c1c(CC2)cccc1)C)C(=O)CCC3
• Canonical SMILES: C[C@@H]1C(=O)C2=C(N3[C@@H]1c1ccccc1CC3)CCCC2=O
• InChI: InChI=1S/C18H19NO2/c1-11-17-13-6-3-2-5-12(13)9-10-19(17)14-7-4-8-15(20)16(14)18(11)21/h2-3,5-6,11,17H,4,7-10H2,1H3/t11-,17-/m0/s1
• InChIKey: NOJZKSBIIGLAGX-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9S,10S)-9-methyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraene-6,8-dione
• IUPAC Traditional name: (9S,10S)-9-methyl-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),11,13,15-tetraene-6,8-dione

Database IDs

• PubChem SID: 164237981
• PubChem CID: 7075311

CALCULATED PROPERTIES

• Acid pKa: 17.82162
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0049906
• LogD (pH = 7.4): 3.059298
• Log P: 3.0600362
• Molar Refractivity: 83.0464 cm^3
• Polarizability: 31.196762 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (5:4)
• Classification: Rare Derivatives of Natural Compounds