Basic information
- CAS
113297-77-1- Standard SMILES
COC(=O)[C@H]1C(OC(=O)[C@@H]2[C@H](C(=O)OC3C[C@@H]4CC[C@H]([C@H]3C(=O)OC)N4C)[C@H](c3ccccc3)[C@@H]2c2ccccc2)C[C@@H]2CC[C@H]1N2C- InChIKey
SYSWFFZJNZSEIZ-VTPKLBEBSA-N- Molecular formula
- C38H46N2O8
- Average molar mass
- 658.8 g/mol
- Monoisotopic mass
- 658.32541643
Names & identifiers
- Preferred name
- omega-Truxilline
- IUPAC
- bis[(1R,2R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1R,2S,3S,4R)-3,4-diphenylcyclobutane-1,2-dicarboxylate
- English name
- 3α,4α-Diphenylcyclobutane-1β,2α-dicarboxylic acid bis[(1R,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester
- Molecular formula
- C38H46N2O8
- Molecular weight
- 658.78
Names & synonyms
113297-77-1omega-Truxilline3alpha,4alpha-Diphenylcyclobutane-1beta,2alpha-dicarboxylic acid bis[(1R,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicybis[(1R,2R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,2R,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate3α,4α-Diphenylcyclobutane-1β,2α-dicarboxylic acid bis[(1R,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] ester1,2-Cyclobutanedicarboxylic acid, 3,4-diphenyl-, 1,2-bis[(1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl] ester, (1R,2S,3S,4R)-
Database identifiers
- CAS
113297-77-1- PubChem CID
- 188741
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,120
Physicochemical properties
- Density
- 1.296 · 1.296±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.96 · 8.960±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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