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Chemical ID: 3939351
Chemical ID:
3939351
Name [?]:
7-acetamido-N,N-bis(7-acetamido-9-azabicyclo[3.3.1]non-5-yl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILES [?]:
CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C17H22ClN3O2/c1-11(22)19-14-9-15-3-2-4-16(10-14)21(15)17(23)20-13-7-5-12(18)6-8-13/h5-8,14-16H,2-4,9-10H2,1H3,(H,19,22)(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,19,21,18,22,6,12,2,20,17,5,7,11,14,23,4,16,13,3,15/E:(3,4)(5,6)(7,8)(9,10)(15,16)/rA:23cCCONCCCCCCCCNCONCCCCCCCl/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s10;s5s11;s7s11;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22ClN3O2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1507 |
Area: | 532.467 |
Solvation: | -3.16098 |
Coulombic: | -50.0698 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 335.828 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.66 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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