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BACE1-IN-4 5mg

CAT: 0628-A18462-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A18462-5Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2361157-92-6

Chemical Information

Bace1-IN-4
CAS Number2361157-92-6
PubChem CID138454796
IUPAC NameN-[3-[(5R)-3-amino-5-methyl-9,9-dioxo-2,9lambda6-dithia-4-azaspiro[5.5]undec-3-en-5-yl]-4-fluorophenyl]-5-(fluoromethoxy)pyrazine-2-carboxamide
Molecular FormulaC21H23F2N5O4S2
Molecular Weight511.6
XLogP1.5
Topological Polar Surface Area170
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity888
SMILES
C[C@]1(C2(CCS(=O)(=O)CC2)CSC(=N1)N)C3=C(C=CC(=C3)NC(=O)C4=CN=C(C=N4)OCF)F
InChI
InChI=1S/C21H23F2N5O4S2/c1-20(21(11-33-19(24)28-20)4-6-34(30,31)7-5-21)14-8-13(2-3-15(14)23)27-18(29)16-9-26-17(10-25-16)32-12-22/h2-3,8-10H,4-7,11-12H2,1H3,(H2,24,28)(H,27,29)/t20-/m1/s1
InChIKey
DZTJZUAOGBUBNK-HXUWFJFHSA-N
Chemical Structure
2D Structure
2D structure of Bace1-IN-4
CAS: 2361157-92-6
CID: 138454796
Formula: C21H23F2N5O4S2
MW: 511.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight511.6
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count5
Exact Mass511.11595290
Monoisotopic Mass511.11595290
Topological Polar Surface Area170 Ų
Heavy Atom Count34
Formal Charge0
Complexity888
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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