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Chemical ID: 5107379
Chemical ID:
5107379
Name [?]:
9-(3-azepan-1-ylpropyl)-3-tert-butyl-9-azaspiro[5.5]undecane
SMILES [?]:
CC(C)(C)C1CCC2(CC1)CCN(CC2)CCCN3CCCCCC3
InChi [?]:
InChI=1/C23H44N2/c1-22(2,3)21-9-11-23(12-10-21)13-19-25(20-14-23)18-8-17-24-15-6-4-5-7-16-24/h21H,4-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,22,23,21,24,17,6,10,7,9,11,15,20,25,18,16,12,14,5,2,8,19,13/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(13,14)(15,16)(19,20)/rA:25nCCCCCCCCCCCCNCCCCCNCCCCCC/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;s12;s13;s8s14;s13;s16;s17;s18;s19;s20;s21;s22;s23;s19s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H44N2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2356 |
Area: | 577.748 |
Solvation: | -1.20812 |
Coulombic: | -12.8529 |
Bond Count [?]
All: | 27 |
Single: | 27 |
Double: | 0 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.609 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.03 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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