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Chemical ID: 6008353
Chemical ID:
6008353
Name [?]:
2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-butyl-acetamide
SMILES [?]:
CCCCNC(=O)CN1CN(C2(C1=O)CCN(CC2)C(=O)c3ccc(cc3)Br)c4ccccc4
InChi [?]:
InChI=1/C26H31BrN4O3/c1-2-3-15-28-23(32)18-30-19-31(22-7-5-4-6-8-22)26(25(30)34)13-16-29(17-14-26)24(33)20-9-11-21(27)12-10-20/h4-12H,2-3,13-19H2,1H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,2,3,32,31,33,30,34,23,27,24,26,15,19,4,16,18,8,10,22,25,29,6,20,13,12,28,5,17,9,11,7,21,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)/rA:34cCCCCNCOCNCNCCOCCNCCCOCCCCCCBrCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;s9s12;d13;s12;s15;s16;s17;s12s18;s17;d20;s20;s22;d23;s24;d25;d22s26;s25;s11;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31BrN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6351 |
Area: | 716.586 |
Solvation: | -4.27957 |
Coulombic: | -64.4477 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 527.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.45 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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