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Chemical ID: 5998683
Chemical ID:
5998683
Name [?]:
2-[8-(1-adamantylcarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl]-N-phenyl-acetamide
SMILES [?]:
c1ccc(cc1)NC(=O)CN2CN(C3(C2=O)CCN(CC3)C(=O)C45CC6CC(C4)CC(C6)C5)c7ccccc7
InChi [?]:
InChI=1/C32H38N4O3/c37-28(33-26-7-3-1-4-8-26)21-35-22-36(27-9-5-2-6-10-27)32(30(35)39)11-13-34(14-12-32)29(38)31-18-23-15-24(19-31)17-25(16-23)20-31/h1-10,23-25H,11-22H2,(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,37,2,6,36,38,3,5,35,39,17,21,18,20,27,30,32,29,25,33,10,12,28,26,31,4,34,8,22,15,24,14,7,19,11,13,9,23,16/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17)(18,19,20)(23,24,25)/rA:39cCCCCCCNCOCNCNCCOCCNCCCOCCCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;s11;s12;s13;s11s14;d15;s14;s17;s18;s19;s14s20;s19;d22;s22;s24;s25;s26;s27;s24s28;s28;s30;s26s31;s24s31;s13;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H38N4O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3472 |
Area: | 717.881 |
Solvation: | -4.59979 |
Coulombic: | -63.0347 |
Bond Count [?]
All: | 45 |
Single: | 36 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 526.669 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.11 |
LogP (Chemaxon): | 4.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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