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Chemistry

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Also known as: 1803346-98-6, Direclidine [inn], Orb2695421, Orb2695426, Txb4v44u24, Schembl16992571

Molecular Formula

C₁₉H₃₀N₄O₂

Molecular Weight

346.5 g/mol

InChI Key

HEJAEKBVOZHTRA-UHFFFAOYSA-N

FDA UNII

TXB4V44U24

1 2D Structure

Direclidine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

2.1.2 InChI

InChI=1S/C19H30N4O2/c1-3-25-18(24)23-11-7-19(14-23)12-16(13-19)22-9-5-15(6-10-22)17-4-8-20-21(17)2/h4,8,15-16H,3,5-7,9-14H2,1-2H3

2.1.3 InChI Key

HEJAEKBVOZHTRA-UHFFFAOYSA-N

2.2 Other Identifiers

2.2.1 UNII

TXB4V44U24

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1803346-98-6

2. Direclidine [inn]

3. Orb2695421

4. Orb2695426

5. Txb4v44u24

6. Schembl16992571

7. Schembl27372324

8. 6-azaspiro[3.4]octane-6-carboxylic Acid, 2-[4-(1-methyl-1h-pyrazol-5-yl)-1-piperidinyl]-, Ethyl Ester, Cis-

9. Ethyl (2r,4s)-2-[4-(1-methyl-1h-pyrazol-5-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

10. Ethyl Cis-2-[4-(1-methyl-1h-pyrazol-5-yl)-1-piperidinyl]-6-azaspiro[3.4]octane-6-carboxylate

2.4 Create Date

2016-02-23

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₃₀N₄O₂
Molecular Weight	346.5 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	50.6
Heavy Atom Count	25
Formal Charge	0
Complexity	486
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1