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Chemical ID: 3938477
Chemical ID:
3938477
Name [?]:
methyl 8-butyl-2,4-dioxo-3,6-bis(p-tolyl)-3,7-diazabicyclo[3.3.0]octane-8-carboxylate
SMILES [?]:
CCCCC1(C2C(C(N1)c3ccc(cc3)C)C(=O)N(C2=O)c4ccc(cc4)C)C(=O)OC
InChi [?]:
InChI=1/C26H30N2O4/c1-5-6-15-26(25(31)32-4)21-20(22(27-26)18-11-7-16(2)8-12-18)23(29)28(24(21)30)19-13-9-17(3)10-14-19/h7-14,20-22,27H,5-6,15H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,16,28,32,2,3,12,14,24,26,11,15,23,27,4,13,25,10,22,7,6,8,17,20,29,5,9,19,18,21,30,31/E:(7,8)(9,10)(11,12)(13,14)/rA:32cCCCCCCCCNCCCCCCCCONCOCCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s13;s7;d17;s17;s6s19;d20;s19;s22;d23;s24;d25;d22s26;s25;s5;d29;s29;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.579 |
Area: | 608.872 |
Solvation: | -4.64285 |
Coulombic: | -52.6524 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 434.527 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.98 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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