| CAS Number | 164799-11-5 |
| Catalog Number | AG00ANLI(AGN-PC-0Q8N7L) |
| Chemical Name | (1R,5S,6r)-3-benzyl-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexane-6-carbonitrile |
| IUPAC Name | (1S,5R)-3-benzyl-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexane-6-carbonitrile |
| InChI | InChI=1S/C27H27N3/c28-21-27(25-19-29(20-26(25)27)16-22-10-4-1-5-11-22)30(17-23-12-6-2-7-13-23)18-24-14-8-3-9-15-24/h1-15,25-26H,16-20H2/t25-,26+,27? |
| InChI Key | OPFXRNKNESEOCU-ZVBBVAIHSA-N |
| MDL Number | MFCD28098163 |
| Molecular Formula | C27H27N3 |
| Molecular Weight | 393.5234 |
| SMILES | N#C[C@@]1([C@H]2CN(Cc3ccccc3)C[C@@H]12)N(Cc1ccccc1)Cc1ccccc1 |
| Synonyms | 164799-11-5,
1alpha,5alpha,6beta-3-Benzyl-6-dibenzylamino-3-aza-bicyclo[3.1.0]hexane-6-carbonitrile,
(1R,5S,6r)-3-benzyl-6-(dibenzylamino)-3-azabicyclo[3.1.0]hexane-6-carbonitrile,
C27H27N3,
9670AH,
MFCD28098163,
ZINC263617585,
CS-0060525,
(1alpha,5alpha)-3-Benzyl-6beta-(dibenzylamino)-3-azabicyclo[3.1.0]hexane-6-carbonitrile,
1alpha,5alpha,6beta-3-Benzyl-6-dibenzylamino-3-aza-bicyclo3.1.0hexane-6-carbonitrile,
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| Complexity | 571 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 393.22g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 393.534g/mol |
| Monoisotopic Mass | 393.22g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 30.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number