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Chemical ID: 3939349
Chemical ID:
3939349
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)Nc4cccc(c4)Cl
InChi [?]:
InChI=1/C22H24ClN3O2/c23-16-8-4-9-17(12-16)25-22(28)26-19-10-5-11-20(26)14-18(13-19)24-21(27)15-6-2-1-3-7-15/h1-4,6-9,12,18-20H,5,10-11,13-14H2,(H,24,27)(H,25,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,24,14,3,5,25,23,13,15,27,11,17,4,26,22,10,12,16,7,19,28,9,21,18,8,20/E:(2,3)(6,7)(10,11)(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;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24ClN3O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.3843 |
Area: | 614.573 |
Solvation: | -2.98004 |
Coulombic: | -54.1196 |
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
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Experimental Annotations
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Descriptor Annotations
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