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Chemical ID: 5999334
Chemical ID:
5999334
Name [?]:
N-(4-ethylphenyl)-4-oxo-1-phenyl-3-(sec-butylcarbamoylmethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NC(C)CC
InChi [?]:
InChI=1/C28H37N5O3/c1-4-21(3)29-25(34)19-32-20-33(24-9-7-6-8-10-24)28(26(32)35)15-17-31(18-16-28)27(36)30-23-13-11-22(5-2)12-14-23/h6-14,21H,4-5,15-20H2,1-3H3,(H,29,34)(H,30,36)
InChi Info:
AuxInfo=1/1/N:36,1,34,35,2,26,25,27,24,28,4,8,5,7,14,16,13,17,29,21,33,3,6,23,30,18,10,15,32,9,12,20,22,31,19,11/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/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;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H37N5O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.6775 |
Area: | 747.587 |
Solvation: | -5.01215 |
Coulombic: | -76.0513 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 491.625 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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