ChemDB: Chemical Search
Download
Chemical ID: 5998623
Chemical ID:
5998623
Name [?]:
2-[8-(4-bromobenzoyl)-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)c3ccc(cc3)Br)c4ccccc4
InChi [?]:
InChI=1/C26H31BrN4O3/c1-3-19(2)28-23(32)17-30-18-31(22-7-5-4-6-8-22)26(25(30)34)13-15-29(16-14-26)24(33)20-9-11-21(27)12-10-20/h4-12,19H,3,13-18H2,1-2H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,32,31,33,30,34,23,27,24,26,15,19,16,18,8,10,3,22,25,29,6,20,13,12,28,5,17,9,11,7,21,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34cCCCCNCOCNCNCCOCCNCCCOCCCCCCBrCCCCCC/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;d25;d22s26;s25;s11;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31BrN4O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.5036 |
Area: | 706.975 |
Solvation: | -4.17078 |
Coulombic: | -64.239 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 527.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.6 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|