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Chemical ID: 5998596
Chemical ID:
5998596
Name [?]:
2-[8-(2-naphthylcarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-sec-butyl-acetamide
SMILES [?]:
CCC(C)NC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc4ccccc4c3)c5ccccc5
InChi [?]:
InChI=1/C30H34N4O3/c1-3-22(2)31-27(35)20-33-21-34(26-11-5-4-6-12-26)30(29(33)37)15-17-32(18-16-30)28(36)25-14-13-23-9-7-8-10-24(23)19-25/h4-14,19,22H,3,15-18,20-21H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,4,2,35,34,36,27,28,26,29,33,37,24,23,15,19,16,18,31,8,10,3,25,30,22,32,6,20,13,12,5,17,9,11,7,21,14/E:(5,6)(11,12)(15,16)(17,18)/rA:37cCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s8;s9;s10;s11;s9s12;d13;s12;s15;s16;s17;s12s18;s17;d20;s20;s22;d23;s24;s25;d26;s27;d28;d25s29;d22s30;s11;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.9918 |
Area: | 735.915 |
Solvation: | -4.40604 |
Coulombic: | -65.1395 |
Bond Count [?]
All: | 41 |
Single: | 30 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 498.616 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.81 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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