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Chemical ID: 3944934
Chemical ID:
3944934
Name [?]:
N'-benzhydryl-N-(3-methoxyphenyl)-pyrrolidine-1,2-dicarboxamide
SMILES [?]:
COc1cccc(c1)NC(=O)N2CCCC2C(=O)NC(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C26H27N3O3/c1-32-22-15-8-14-21(18-22)27-26(31)29-17-9-16-23(29)25(30)28-24(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-8,10-15,18,23-24H,9,16-17H2,1H3,(H,27,31)(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,24,30,23,25,29,31,5,14,22,26,28,32,6,4,15,13,8,21,27,7,3,16,20,17,10,9,19,12,18,11,2/E:(2,3)(4,5,6,7)(10,11,12,13)(19,20)/rA:32cCOCCCCCCNCONCCCCCONCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s12s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s20;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H27N3O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2233 |
Area: | 668.15 |
Solvation: | -5.48041 |
Coulombic: | -61.0993 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 429.511 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.04 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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