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Chemical ID: 3939356
Chemical ID:
3939356
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(c(c3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C18H21ClF3N3O2/c1-10(26)23-12-7-13-3-2-4-14(8-12)25(13)17(27)24-11-5-6-16(19)15(9-11)18(20,21)22/h5-6,9,12-14H,2-4,7-8H2,1H3,(H,23,26)(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,9,8,10,18,19,6,12,22,2,17,5,7,11,21,20,14,23,27,24,25,26,4,16,13,3,15/E:(3,4)(7,8)(13,14)(20,21,22)/rA:27cCCONCCCCCCCCNCONCCCCCCCFFFCl/rB:s1;d2;s2;s4;s5;s6;s7;s8;s9;s10;s5s11;s7s11;s13;d14;s14;s16;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21ClF3N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2348 |
Area: | 566.774 |
Solvation: | -3.93458 |
Coulombic: | -67.44 |
Bond Count [?]
All: | 29 |
Single: | 24 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.826 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.59 |
LogP (Chemaxon): | 2.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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