(3R,4As,6R,8As)-6-(2H-Tetrazol-5-Ylmethyl)Decahydro-3-Isoquinolinecarboxylic Acid

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Formula C12H19N5O2
IUPAC Name (3r,4as,6r,8as)-6-(2h-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
Molecular Mass 265.312 g·mol−1
Heat of Formation -141.9 ± 16.7 kJ·mol−1
Dipole Moment 3.89 ± 1.08 D
Volume 314.62 Å 3
Surface Area 279.07 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy -0.49 ± eV
Point Group Symmetry C1
Synonyms
  • (3r,4as,6r,8as)-6-(2h-1,2,3,4-tetrazol-5-ylmethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
  • 3-isoquinolinecarboxylic acid, decahydro-6-(1h-tetrazol-5-ylmethyl)-, (3r-(3alpha,4aalpha,6beta,8aalpha))-
  • decahydro-6-(2h-tetrazol-5-ylmethyl)-3-isoquinolinecarboxylic acid
  • ly-233536
CAS Number(s)
  • 136845-59-5
InChIKey ACTONBBIVMTUAJ-DOLQZWNJSA-N
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