2,5,8-Triazaspiro[3.5]nonane-2-carboxaldehyde, 5-[(3,4-difluorophenyl)methyl]...
C21H25F2N3O3
2830607-59-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  29 32 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 4.6201 5.8873 0.0 0
M  V30 2 O 9.2401 3.2199 0.0 0
M  V30 3 O 6.1601 8.5546 0.0 0
M  V30 4 C 5.0711 1.3338 0.0 0
M  V30 5 O 5.8411 0.0000 0.0 0
M  V30 6 F 0.0000 8.5546 0.0 0
M  V30 7 F 1.5400 11.2221 0.0 0
M  V30 8 C 15.4002 5.8873 0.0 0
M  V30 9 C 6.9301 4.5535 0.0 0
M  V30 10 N 6.1601 5.8873 0.0 0
M  V30 11 C 8.4701 4.5535 0.0 0
M  V30 12 C 7.3286 3.0660 0.0 0
M  V30 13 C 5.4426 4.1550 0.0 0
M  V30 14 C 6.9301 7.2210 0.0 0
M  V30 15 N 9.2401 5.8873 0.0 0
M  V30 16 N 5.8411 2.6675 0.0 0
M  V30 17 C 8.4701 7.2210 0.0 0
M  V30 18 C 3.8500 7.2210 0.0 0
M  V30 19 C 2.3100 7.2210 0.0 0
M  V30 20 C 4.6201 8.5546 0.0 0
M  V30 21 C 1.5400 8.5546 0.0 0
M  V30 22 C 3.8500 9.8883 0.0 0
M  V30 23 C 2.3100 9.8883 0.0 0
M  V30 24 C 10.7801 5.8873 0.0 0 CFG=1
M  V30 25 C 11.5501 4.5535 0.0 0
M  V30 26 C 11.5501 7.2210 0.0 0
M  V30 27 C 13.0901 4.5535 0.0 0
M  V30 28 C 13.0901 7.2210 0.0 0
M  V30 29 C 13.8602 5.8873 0.0 0 CFG=1
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 10
M  V30 2 1 1 18
M  V30 3 2 2 11
M  V30 4 2 3 14
M  V30 5 2 4 5
M  V30 6 1 4 16
M  V30 7 1 6 21
M  V30 8 1 7 23
M  V30 9 1 29 8 CFG=3
M  V30 10 1 9 10
M  V30 11 1 9 11
M  V30 12 1 9 12
M  V30 13 1 9 13
M  V30 14 1 10 14
M  V30 15 1 11 15
M  V30 16 1 12 16
M  V30 17 1 13 16
M  V30 18 1 14 17
M  V30 19 1 15 17
M  V30 20 1 24 15 CFG=1
M  V30 21 2 18 19
M  V30 22 1 18 20
M  V30 23 1 19 21
M  V30 24 2 20 22
M  V30 25 2 21 23
M  V30 26 1 22 23
M  V30 27 1 24 25
M  V30 28 1 24 26
M  V30 29 1 25 27
M  V30 30 1 26 28
M  V30 31 1 27 29
M  V30 32 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(2 24 29)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2830607-59-3

> <cas.index.name>
2,5,8-Triazaspiro[3.5]nonane-2-carboxaldehyde, 5-[(3,4-difluorophenyl)methyl]-8-(trans-4-methylcyclohexyl)-6,9-dioxo-

> <molecular.formula>
C21H25F2N3O3

> <molecular.weight>
405.44

> <boiling.point.predicted>
651.7±55.0 °C    Press: 760 Torr

> <density.predicted>
1.35±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-0.32±0.20    Most Basic Temp: 25 °C

$$$$
