1-[[(5S,7S)-3-[5-(1-Hydroxy-1-methylethyl)-2-pyrazinyl]-7-methyl-2-oxo-1-oxa-...
C25H28N6O3
1419609-94-1 Copyright (C) 2025 ACS
 34 38  0  0  1  0  0  0  0  0999 V2000
    4.9163    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1110    8.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1846    4.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740    7.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740    8.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3140    7.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7740    5.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3433    1.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    8.0676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.2442    6.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4640    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2340    7.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    4.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4244    3.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
  1 26  1  0  0  0  0
 15  2  1  6  0  0  0
  3 17  2  0  0  0  0
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  8  9  3  0  0  0  0
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M  END
> <cas.rn>
1419609-94-1

> <ca.index.name>
1H-Benzimidazole-6-carbonitrile, 1-[[(5S,7S)-3-[5-(1-hydroxy-1-methylethyl)-2-pyrazinyl]-7-methyl-2-oxo-1-oxa-3-azaspiro[4.5]dec-7-yl]methyl]-

> <molecular.formula>
C25H28N6O3

> <smiles.canonical>
N#CC=1C=CC=2N=CN(C2C1)CC3(C)CCCC4(OC(=O)N(C5=NC=C(N=C5)C(O)(C)C)C4)C3

> <smiles.isomeric>
C([C@]1(C)C[C@]2(CN(C(=O)O2)C=3C=NC(C(C)(C)O)=CN3)CCC1)N4C=5C(N=C4)=CC=C(C#N)C5

> <molecular.weight>
460.53

> <boiling.point.predicted>
682.065±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.358±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.728±0.29    Most Acidic Temp: 25 °C

$$$$
