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    Simufilam

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    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
    1 2D Structure

    2D Structure

    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