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Bicyclo[3.2.0]Hept-3-Ene-6-Acetic Acid, 6-(Aminomethyl)-3-Ethyl-, (1R,5S,6S)-, Benzenesulfonate (1:1)
CAS: 1138245-21-2 | C18H25NO5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1138245-21-2
Molecular Formula:
C18H25NO5S
Molecular Mass:
367.47 g/mol
Names and Synonyms:
Bicyclo[3.2.0]Hept-3-Ene-6-Acetic Acid, 6-(Aminomethyl)-3-Ethyl-, (1R,5S,6S)-, Benzenesulfonate (1:1)
Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1)
DS 5565 besylate
Mirogabalin besylate
Identifiers:
SMILES:
CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.O=S(=O)(O)c1ccccc1
InChI:
InChI=1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 367.47 g/mol | CAS Common Chemistry |
| 367.46700000000004 g/mol | RDKit | |
| 367.1453439 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1(CN)CC2CC(=CC21)CC.O=S(=O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OKJXJRVWXYRSAN-TXULWXBWSA-N | CAS Common Chemistry |
| Name | Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 117.69000000000001 Ų | RDKit |
| LogP | 2.715700000000001 | RDKit |
| Molar Refractivity | 94.58480000000006 | RDKit |
