Basic information
- CAS
113350-52-0- Standard SMILES
COC(=O)[C@H]1C(OC(=O)C2C(C(=O)OC3C[C@@H]4CC[C@H]([C@H]3C(=O)OC)N4C)C(c3ccccc3)C2c2ccccc2)C[C@@H]2CC[C@H]1N2C- InChIKey
SYSWFFZJNZSEIZ-HEEFFJJLSA-N- Molecular formula
- C38H46N2O8
- Average molar mass
- 658.8 g/mol
- Monoisotopic mass
- 658.32541643
Names & identifiers
- Preferred name
- delta-Truxilline
- IUPAC
- bis[(1R,2R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-diphenylcyclobutane-1,2-dicarboxylate
- English name
- δ-Truxilline
- Molecular formula
- C38H46N2O8
- Molecular weight
- 658.78
Names & synonyms
delta-Truxilline113350-52-0DTXSID80921047bis[(1R,2R,5S)-2-methoxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-diphenylcyclobutane-1,2-dicarboxylate1,2-Cyclobutanedicarboxylic acid, 3,4-diphenyl-, bis((1R,2R,3S,5S)-2-(methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl) ester, (1S,2S,3R,4R)-1,2-Cyclobutanedicarboxylic acid, 3,4-diphenyl-, bis(2-(methoxycarbonyl)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl) ester, stereoisomerBis(1R,2R,5S)[2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,4-diphenylcyclobutane-1,2-dicarboxylateBis{[2-(methoxycarbonyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]} 3,4-diphenylcyclobutane-1,2-dicarboxylate1,2-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, (1S,2S,3R,4R)-
Database identifiers
- CAS
113350-52-0- PubChem CID
- 188751
- DTXSID
DTXSID80921047
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
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 9.09 · 9.09±0.60(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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