(1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate

C₁₈H₁₉NO₄S₂CAS 136310-64-0377.47 g/mol

Open in Covalent MOL file

Alcohol Ester Sulfide Tertiary Amine

Properties

Molecular formula: C₁₈H₁₉NO₄S₂
Molar mass: 377.47 g/mol
Exact mass: 377.0756 Da
logP: 2.20Crippen estimate
Polar surface area: 62.3 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 4

Identifiers

CAS number

136310-64-0

SMILES

CN1[C@@H]2C[C@@H](OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12

InChIKey

VPJFFOQGKSJBAY-FDAWXEHDNA-N

InChI

InChI=1/C18H19NO4S2/c1-19-11-8-10(9-12(19)16-15(11)23-16)22-17(20)18(21,13-4-2-6-24-13)14-5-3-7-25-14/h2-7,10-12,15-16,21H,8-9H2,1H3/t10-,11-,12+,15-,16+

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

Names and synonyms

8 names

2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, (1α,2β,4β,5α,7β)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester
2-Thiopheneacetic acid, α-hydroxy-α-2-thienyl-, 9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl ester, (1α,2β,4β,5α,7β)-
Di(2-thienyl)glycolic acid scopine ester
N-Demethyl tiotropium
Scopine di(2-thienylglycolate)
(1α,2β,4β,5α,7β)-7-[(Hydroxydi(2-thienyl)acetyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0]nonane
Scopine hydroxydi(2-thienyl)acetate
Dithienylglycolic acid scopine ester

Work with (1α,2β,4β,5α,7β)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]non-7-yl α-hydroxy-α-2-thienyl-2-thiopheneacetate

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

Elsewhere

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