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Chemistry

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Also known as: Simufilam [usan], Pti-125, Pti-910, C0105, 6nv440yio0, C0105m
Molecular Formula
C15H21N3O
Molecular Weight
259.35  g/mol
InChI Key
BSQPTZYKCAULBH-UHFFFAOYSA-N
FDA UNII
6NV440YIO0

Simufilam
1 2D Structure

Simufilam

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-3-one
2.1.2 InChI
InChI=1S/C15H21N3O/c1-17-9-7-15(8-10-17)16-11-14(19)18(15)12-13-5-3-2-4-6-13/h2-6,16H,7-12H2,1H3
2.1.3 InChI Key
BSQPTZYKCAULBH-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CN1CCC2(CC1)NCC(=O)N2CC3=CC=CC=C3
2.2 Other Identifiers
2.2.1 UNII
6NV440YIO0
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-benzyl-8-methyl-1,4,8-triazaspiro(4.5)decan-3-one

2. Pti-125

2.3.2 Depositor-Supplied Synonyms

1. Simufilam [usan]

2. Pti-125

3. Pti-910

4. C0105

5. 6nv440yio0

6. C0105m

7. C-0105

8. 1224591-33-6

9. 1-benzyl-8-methyl-1,4,8-triazaspiro(4.5)decan-2-one

10. 1,4,8-triazaspiro(4.5)decan-2-one, 8-methyl-1-(phenylmethyl)-

11. 1-benzyl-8-methyl-1,4,8-triazaspiro[4.5]decan-2-one

12. Simufilam [inn]

13. Unii-6nv440yio0

14. Chembl4650230

15. Schembl12627054

16. Ex-a5320

17. Who 11778

18. Hy-139142

19. Cs-0179880

2.4 Create Date
2010-07-06
3 Chemical and Physical Properties
Molecular Weight 259.35 g/mol
Molecular Formula C15H21N3O
XLogP31.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass259.168462302 g/mol
Monoisotopic Mass259.168462302 g/mol
Topological Polar Surface Area35.6 Ų
Heavy Atom Count19
Formal Charge0
Complexity330
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

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