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Chemical ID: 5998745
Chemical ID:
5998745
Name [?]:
1-phenyl-8-(3-phenylprop-2-enoyl)-3-(pyrrolidin-1-ylcarbonylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES [?]:
c1ccc(cc1)C=CC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)N5CCCC5
InChi [?]:
InChI=1/C28H32N4O3/c33-25(14-13-23-9-3-1-4-10-23)30-19-15-28(16-20-30)27(35)31(21-26(34)29-17-7-8-18-29)22-32(28)24-11-5-2-6-12-24/h1-6,9-14H,7-8,15-22H2
InChi Info:
AuxInfo=1/0/N:1,25,2,6,24,26,33,34,3,5,23,27,7,8,13,15,32,35,12,16,28,20,4,22,9,29,17,14,31,11,19,21,10,30,18/E:(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/rA:35cCCCCCCCCCONCCCCCCONCNCCCCCCCCONCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;d17;s17;s19;s14s20;s21;s22;d23;s24;d25;d22s26;s19;s28;d29;s29;s31;s32;s33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H32N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7193 |
Area: | 695.527 |
Solvation: | -5.66887 |
Coulombic: | -57.7801 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.579 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.22 |
LogP (Chemaxon): | 2.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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