DS 5565 besylate

C₁₈H₂₅NO₅SCAS 1138245-21-2367.46 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid Primary amine Sulfonic acid

Properties

Molecular formula: C₁₈H₂₅NO₅S
Molar mass: 367.46 g/mol
Exact mass: 367.1453 Da
logP: 2.72Crippen estimate
Polar surface area: 117.7 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 5
Stereocentres: S, R, Sin SMILES atom order

Identifiers

CAS number

1138245-21-2

SMILES

CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.O=S(=O)(O)c1ccccc1

InChIKey

OKJXJRVWXYRSAN-TXULWXBWSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Bicyclo[3.2.0]hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1)
Mirogabalin besylate

Work with DS 5565 besylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Mirogabalin1138245-13-271 % similar Benzenesulfonic acid98-11-333 % similar 3-(Benzenesulfonyl)propanoic acid10154-71-932 % similar Glycine benzyl ester p-tosylate1738-76-731 % similar L-Isoleucine benzyl ester p-toluenesulfonate16652-75-830 % similar Cyclopropanecarboxylic acid, 1-amino-2-ethenyl-, methyl ester, (1R,2S)-, 4-methylbenzenesulfonate (1:1)862273-27-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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