1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

2.1.2 InChI

InChI=1S/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,14,16-17H,3,5,7-12H2,(H,19,21)/t16-,17+/m0/s1

2.1.3 InChI Key

KOAZNWLKDYIEHQ-DLBZAZTESA-N

2.1.4 Canonical SMILES

C1CC(C2=CC=CC=C2C1)C(=O)NC3CN4CCC3CC4

2.1.5 Isomeric SMILES

C1C[C@@H](C2=CC=CC=C2C1)C(=O)N[C@@H]3CN4CCC3CC4

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 177793-79-2

2. (1s)-n-(3s)-1-azabicyclo[2.2.2]oct-3-yl-1,2,3,4-tetrahydro-1-naphthalenecarboxamide

3. (1s)-n-[(3s)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

4. N-(1-azabicyalo[2,2,2]oct-3s-yl)-1,2,3,4-tetrahydronaphthalen-1s-ylcarboxamine

5. N-1-azabicyclo[2.2.2]oct-3s-yl-1,2,3,4-tetrahydro-1s-naphthalenecarboxamide

6. N-1-azabicyclo[2.2.2]oct-3-yl-1,2,3,4-tetrahydro-1-naphthalenecarboxamide

7. Schembl8944242

8. Mfcd09833392

9. Zinc21981673

10. Akos016009529

11. Ac-30422

12. Ds-19343

13. Cs-0149852

14. C73377

15. A899441

16. J-011320

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄N₂O
Molecular Weight	284.4 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	284.188863393 g/mol
Monoisotopic Mass	284.188863393 g/mol
Topological Polar Surface Area	32.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	389
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 177793-81-6