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Chemical ID: 6008518
Chemical ID:
6008518
Name [?]:
3-(diethylcarbamoylmethyl)-N-(4-ethylphenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)N(CC)CC
InChi [?]:
InChI=1/C28H37N5O3/c1-4-22-12-14-23(15-13-22)29-27(36)31-18-16-28(17-19-31)26(35)32(20-25(34)30(5-2)6-3)21-33(28)24-10-8-7-9-11-24/h7-15H,4-6,16-21H2,1-3H3,(H,29,36)
InChi Info:
AuxInfo=1/1/N:1,34,36,2,33,35,26,25,27,24,28,4,8,5,7,14,16,13,17,29,21,3,6,23,30,18,10,15,9,32,12,20,22,31,19,11/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:36cCCCCCCCCNCONCCCCCCONCNCCCCCCCCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s15s21;s22;s23;d24;s25;d26;d23s27;s20;s29;d30;s30;s32;s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5044 |
Area: | 743.144 |
Solvation: | -5.07421 |
Coulombic: | -71.1814 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 491.625 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.68 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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