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

• ChemBase ID: 181246
• Molecular Formular: C18H19NO2
• Molecular Mass: 281.34896
• Monoisotopic Mass: 281.14157885
• SMILES: N12[C@@](CC(=O)C3=C1CCCC3=O)(c1c(CC2)cccc1)C
• Canonical SMILES: O=C1C[C@]2(C)N(C3=C1C(=O)CCC3)CCc1c2cccc1
• InChI: InChI=1S/C18H19NO2/c1-18-11-16(21)17-14(7-4-8-15(17)20)19(18)10-9-12-5-2-3-6-13(12)18/h2-3,5-6H,4,7-11H2,1H3/t18-/m0/s1
• InChIKey: RXSOQKYJSMUOPR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S)-10-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: (10S)-10-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: 164237156
• PubChem CID: 7074883

CALCULATED PROPERTIES

• Acid pKa: 17.718317
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7416468
• LogD (pH = 7.4): 2.796875
• Log P: 2.7976265
• Molar Refractivity: 83.1101 cm^3
• Polarizability: 31.196379 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds