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Chemical ID: 4195513
Chemical ID:
4195513
Name [?]:
ethyl 2-[1,5-dimethyl-9-oxo-7-(propylthiocarbamoyl)-3,7-diazabicyclo[3.3.1]non-3-yl]-2-oxo-acetate
SMILES [?]:
CCCNC(=S)N1CC2(CN(CC(C1)(C2=O)C)C(=O)C(=O)OCC)C
InChi [?]:
InChI=1/C17H27N3O4S/c1-5-7-18-15(25)20-10-16(3)8-19(12(21)13(22)24-6-2)9-17(4,11-20)14(16)23/h5-11H2,1-4H3,(H,18,25)
InChi Info:
AuxInfo=1/1/N:1,24,17,25,2,23,3,12,10,14,8,18,20,15,5,13,9,4,11,7,19,21,16,22,6/E:(3,4)(8,9)(10,11)(16,17)/rA:25cCCCNCSNCCCNCCCCOCCOCOOCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s11;s12;s7s13;s9s13;d15;s13;s11;d18;s18;d20;s20;s22;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H27N3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.88494 |
Area: | 515.972 |
Solvation: | -3.01436 |
Coulombic: | -67.8263 |
Bond Count [?]
All: | 26 |
Single: | 22 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.48 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.6 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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