ChemDB: Chemical Search
Download
Chemical ID: 3939352
Chemical ID:
3939352
Name [?]:
7-benzamido-N,N-bis(7-benzamido-9-azabicyclo[3.3.1]non-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILES [?]:
c1ccc(cc1)C(=O)NC2CC3CCCC(C2)N3C(=O)Nc4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H24ClN3O2/c23-16-9-11-17(12-10-16)25-22(28)26-19-7-4-8-20(26)14-18(13-19)24-21(27)15-5-2-1-3-6-15/h1-3,5-6,9-12,18-20H,4,7-8,13-14H2,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,14,3,5,13,15,24,26,23,27,11,17,4,25,22,10,12,16,7,19,28,9,21,18,8,20/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(19,20)/rA:28cCCCCCCCONCCCCCCCCNCONCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;s10;s11;s12;s13;s14;s15;s10s16;s12s16;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.3501 |
Area: | 614.492 |
Solvation: | -3.01216 |
Coulombic: | -54.0712 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.898 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.38 |
LogP (Chemaxon): | 3.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|