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Chemical ID: 5998739
Chemical ID:
5998739
Name [?]:
8-(4-bromobenzoyl)-4-phenyl-2-(pyrrolidin-1-ylcarbonylmethyl)-2,4,8-triazaspiro[4.5]decan-1-one
SMILES [?]:
c1ccc(cc1)N2CN(C(=O)C23CCN(CC3)C(=O)c4ccc(cc4)Br)CC(=O)N5CCCC5
InChi [?]:
InChI=1/C26H29BrN4O3/c27-21-10-8-20(9-11-21)24(33)29-16-12-26(13-17-29)25(34)30(18-23(32)28-14-4-5-15-28)19-31(26)22-6-2-1-3-7-22/h1-3,6-11H,4-5,12-19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,32,33,3,5,21,25,22,24,13,17,31,34,14,16,27,8,20,23,4,28,18,10,12,26,30,15,9,7,29,19,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:34cCCCCCCNCNCOCCCNCCCOCCCCCCBrCCONCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s7s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;d21;s22;d23;d20s24;s23;s9;s27;d28;s28;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29BrN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1608 |
Area: | 689.518 |
Solvation: | -5.07711 |
Coulombic: | -58.2137 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 525.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.75 |
LogP (Chemaxon): | 2.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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